(1R,2'S)-2'-(Hydroxymethyl)-2',3'-dihydrospiro[cyclohexane-1,1'-inden]-2-en-4-one

ID: ALA3765443

Chembl Id: CHEMBL3765443

PubChem CID: 127038877

Max Phase: Preclinical

Molecular Formula: C15H16O2

Molecular Weight: 228.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C=C[C@@]2(CC1)c1ccccc1C[C@@H]2CO

Standard InChI:  InChI=1S/C15H16O2/c16-10-12-9-11-3-1-2-4-14(11)15(12)7-5-13(17)6-8-15/h1-5,7,12,16H,6,8-10H2/t12-,15+/m1/s1

Standard InChI Key:  WIEBXMONVAPEAJ-DOMZBBRYSA-N

Alternative Forms

1. Parent:

   

   ALA3765443

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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: 228.29

Molecular Weight (Monoisotopic): 228.1150

AlogP: 2.01

#Rotatable Bonds: 1

Polar Surface Area: 37.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.18

CX LogD: 2.18

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.80

Np Likeness Score: 1.77

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