(1-Methoxy-8-methyl-2-oxa-tricyclo[5.3.1.0*3,8*]undec-3-yl)-methanol

ID: ALA55922

Chembl Id: CHEMBL55922

PubChem CID: 44298044

Max Phase: Preclinical

Molecular Formula: C13H22O3

Molecular Weight: 226.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO[C@]12CCC3(C)C(CCC[C@@]3(CO)O1)C2

Standard InChI:  InChI=1S/C13H22O3/c1-11-6-7-13(15-2)8-10(11)4-3-5-12(11,9-14)16-13/h10,14H,3-9H2,1-2H3/t10?,11?,12-,13+/m0/s1

Standard InChI Key:  ZPXJFNYNIFVWHG-IFWUJCSASA-N

Alternative Forms

1. Parent:

   

   ALA55922

   [(1R,3R)-1-methoxy-8-methyl-2-oxatricyclo[5.3.1.03,8]undecan-3-yl]methanol

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: 226.32

Molecular Weight (Monoisotopic): 226.1569

AlogP: 2.08

#Rotatable Bonds: 2

Polar Surface Area: 38.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.74

CX LogD: 1.74

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.78

Np Likeness Score: 2.43

References

1. Schow S, Rossignol D, Lund A, Schnee M.  (1997)  Batrachotoxin binding site antagonists,  7  (2): [10.1016/S0960-894X(96)00596-3]

Source

Source(1):

• Scientific Literature