ID: ALA5270078

Max Phase: Preclinical

Molecular Formula: C17H20O2

Molecular Weight: 256.35

Representations

Canonical SMILES:  CC(C)c1ccc(CCc2cc(O)cc(O)c2)cc1

Standard InChI:  InChI=1S/C17H20O2/c1-12(2)15-7-5-13(6-8-15)3-4-14-9-16(18)11-17(19)10-14/h5-12,18-19H,3-4H2,1-2H3

Standard InChI Key:  PCWIYCBPSGCQRQ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 256.35

Molecular Weight (Monoisotopic): 256.1463

AlogP: 4.01

#Rotatable Bonds: 4

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.35

CX Basic pKa:

CX LogP: 5.15

CX LogD: 5.14

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.87

Np Likeness Score: 0.37

References

1. He L, Su Q, Bai L, Li M, Liu J, Liu X, Zhang C, Jiang Z, He J, Shi J, Huang S, Guo L..  (2020)  Recent research progress on natural small molecule bibenzyls and its derivatives in Dendrobium species.,  204  [PMID:32711292] [10.1016/j.ejmech.2020.112530]

Source

Source(1):

• Scientific Literature