Brahmanol

ID: ALA4469235

PubChem CID: 1747973

Max Phase: Preclinical

Molecular Formula: C13H24O

Molecular Weight: 196.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=CC[C@H](CC[C@H](C)CO)C1(C)C

Standard InChI:  InChI=1S/C13H24O/c1-10(9-14)5-7-12-8-6-11(2)13(12,3)4/h6,10,12,14H,5,7-9H2,1-4H3/t10-,12-/m0/s1

Standard InChI Key:  CYVGAJHMMVDTDZ-JQWIXIFHSA-N

Molfile:  

 
     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
   30.4569   -2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1181   -2.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8641   -3.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0497   -3.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7957   -2.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0876   -2.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3757   -2.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6676   -2.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9596   -2.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2474   -2.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6676   -1.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9101   -2.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8656   -1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0492   -1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  4  5  1  0
  1  5  1  0
  5  6  1  6
  7  6  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  1
  2 12  1  0
  1 13  1  0
  1 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4469235

   (2S)-2-methyl-4-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]butan-1-ol

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 196.33

Molecular Weight (Monoisotopic): 196.1827

AlogP: 3.39

#Rotatable Bonds: 4

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.24

CX LogD: 3.24

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.68

Np Likeness Score: 2.41

References

1.  (2013)  Method for treating skin with retinoids and retinoid boosters, 

Source

Source(1):

• Patent Bioactivity Data