SID492466

ID: ALA1981524

Chembl Id: CHEMBL1981524

Cas Number: 36284-97-6

PubChem CID: 362033

Max Phase: Preclinical

Molecular Formula: C21H20O5

Molecular Weight: 352.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CCc2cc3c(cc2O1)OCC1c2cc4c(cc2OC31)OCO4

Standard InChI:  InChI=1S/C21H20O5/c1-21(2)4-3-11-5-13-16(7-15(11)26-21)22-9-14-12-6-18-19(24-10-23-18)8-17(12)25-20(13)14/h5-8,14,20H,3-4,9-10H2,1-2H3

Standard InChI Key:  BGWFJLDAZBGWOL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1981524

   Neorautane

Molecule Features

Natural Product: Yes

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: 352.39

Molecular Weight (Monoisotopic): 352.1311

AlogP: 4.13

#Rotatable Bonds: 0

Polar Surface Area: 46.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.62

CX LogD: 3.62

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.71

Np Likeness Score: 1.92

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays