2,2-dimethyl-4-(thiophen-2-yl)chroman-7-ol

ID: ALA3220417

PubChem CID: 20570512

Max Phase: Preclinical

Molecular Formula: C15H16O2S

Molecular Weight: 260.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CC(c2cccs2)c2ccc(O)cc2O1

Standard InChI:  InChI=1S/C15H16O2S/c1-15(2)9-12(14-4-3-7-18-14)11-6-5-10(16)8-13(11)17-15/h3-8,12,16H,9H2,1-2H3

Standard InChI Key:  KPPOOSMPPZFJOZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   24.3750  -21.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5500  -21.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9625  -21.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6819  -20.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6807  -21.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3956  -21.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3938  -19.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1091  -20.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1126  -21.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8317  -21.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5487  -20.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8249  -19.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8212  -19.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9659  -21.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4855  -18.5503    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.2272  -17.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4028  -17.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1517  -18.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  5  6  1  0
  6  9  2  0
  8 12  1  0
  9 10  1  0
 10  2  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
  8  7  2  0
  5 14  1  0
 13 15  1  0
  7  4  1  0
  8  9  1  0
  2  1  1  0
  4  5  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 13  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3220417

   2,2-Dimethyl-4-(2-thienyl)chroman-7-ol

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: 260.36

Molecular Weight (Monoisotopic): 260.0871

AlogP: 4.15

#Rotatable Bonds: 1

Polar Surface Area: 29.46

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.55

CX Basic pKa: ┄

CX LogP: 4.03

CX LogD: 4.02

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.83

Np Likeness Score: 0.48

References

1. Oh S, Cho SW, Yang J, Sun HJ, Chung YS, Shin CS, Park SB.  (2011)  Discovery of a novel benzopyranyl compound as a potent in vitro and in vivo osteogenic agent,  2  (1): [10.1039/C0MD00149J]

Source

Source(1):

• Scientific Literature