(1R,5R,9S)-11,11-dimethyl-4,8-dimethylene-bicyclo[7.2.0]undecan-5-ol

ID: ALA5269886

Chembl Id: CHEMBL5269886

Max Phase: Preclinical

Molecular Formula: C15H24O

Molecular Weight: 220.36

Names and Identifiers

Canonical SMILES:  C=C1CC[C@@H]2[C@H](CC2(C)C)C(=C)CC[C@H]1O

Standard InChI:  InChI=1S/C15H24O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h12-14,16H,1-2,5-9H2,3-4H3/t12-,13-,14-/m1/s1

Standard InChI Key:  CIIYOYPOMGIECX-MGPQQGTHSA-N

Alternative Forms

1. Parent:

   

   ALA5269886

   ---

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 220.36

Molecular Weight (Monoisotopic): 220.1827

AlogP: 3.70

#Rotatable Bonds: ┄

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: 3.35

CX LogD: 3.35

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.62

Np Likeness Score: 3.12

References

1. Meshram MA, Bhise UO, Makhal PN, Kaki VR..  (2021)  Synthetically-tailored and nature-derived dual COX-2/5-LOX inhibitors: Structural aspects and SAR.,  225  [PMID:34479036] [10.1016/j.ejmech.2021.113804]

Source

Source(1):

• Scientific Literature