(3R,4S,4aS,6aS,11a1R)-3-methyl-1,2,3,4,4a,6,6a,7-octahydrobenzo[b]indeno[1,2-c]furan-3,4-diol

ID: ALA3763945

Chembl Id: CHEMBL3763945

PubChem CID: 127027406

Max Phase: Preclinical

Molecular Formula: C16H20O3

Molecular Weight: 260.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@]1(O)CC[C@]23c4ccccc4C[C@@H]2CO[C@@H]3[C@@H]1O

Standard InChI:  InChI=1S/C16H20O3/c1-15(18)6-7-16-11(9-19-14(16)13(15)17)8-10-4-2-3-5-12(10)16/h2-5,11,13-14,17-18H,6-9H2,1H3/t11-,13+,14-,15-,16-/m1/s1

Standard InChI Key:  LPFBRNYHOZMNHE-DPZJBDQQSA-N

Alternative Forms

1. Parent:

   

   ALA3763945

   ---

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: 260.33

Molecular Weight (Monoisotopic): 260.1412

AlogP: 1.40

#Rotatable Bonds: ┄

Polar Surface Area: 49.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.00

CX Basic pKa: ┄

CX LogP: 1.43

CX LogD: 1.43

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.74

Np Likeness Score: 2.22

References

1. Ling T, Gautam LN, Griffith E, Das S, Lang W, Shadrick WR, Shelat A, Lee R, Rivas F..  (2016)  Synthesis and evaluation of colletoic acid core derivatives.,  110  [PMID:26820555] [10.1016/j.ejmech.2016.01.027]

Source

Source(1):

• Scientific Literature