(R)-4-(3-ethyl-3,7-dimethyloctyl)-2-iodophenol

ID: ALA1946506

PubChem CID: 57382645

Max Phase: Preclinical

Molecular Formula: C18H29IO

Molecular Weight: 388.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@](C)(CCCC(C)C)CCc1ccc(O)c(I)c1

Standard InChI:  InChI=1S/C18H29IO/c1-5-18(4,11-6-7-14(2)3)12-10-15-8-9-17(20)16(19)13-15/h8-9,13-14,20H,5-7,10-12H2,1-4H3/t18-/m1/s1

Standard InChI Key:  JMPASBFNSADHMP-GOSISDBHSA-N

Molfile:  

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
   12.0736   -9.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0724  -10.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7872  -10.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5037  -10.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5008   -9.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7854   -9.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3576  -10.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2137   -9.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9297   -9.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6427   -9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3587   -9.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3618  -10.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6489  -10.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6520  -11.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9391  -11.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3680  -11.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2250   -8.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0684   -8.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8933   -8.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3590   -9.1168    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  2  7  1  0
 14 15  1  0
  3  4  2  0
 14 16  1  0
  5  8  1  0
 10 17  1  0
 10 18  1  6
  8  9  1  0
 18 19  1  0
  4  5  1  0
  1 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1946506

   4-[(3R)-3-ethyl-3,7-dimethyloctyl]-2-iodophenol

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 388.33

Molecular Weight (Monoisotopic): 388.1263

AlogP: 6.17

#Rotatable Bonds: 8

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.71

CX Basic pKa: ┄

CX LogP: 7.54

CX LogD: 7.52

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.53

Np Likeness Score: 0.60

References

1. Majeed R, Reddy MV, Chinthakindi PK, Sangwan PL, Hamid A, Chashoo G, Saxena AK, Koul S..  (2012)  Bakuchiol derivatives as novel and potent cytotoxic agents: a report.,  49  [PMID:22245048] [10.1016/j.ejmech.2011.12.018]

Source

Source(1):

• Scientific Literature