ID: ALA3935050

Max Phase: Preclinical

Molecular Formula: C16H13ClO6

Molecular Weight: 336.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(O)c2c(=O)oc3c(O)c(OC)c(Cl)c(C)c3c2c1

Standard InChI:  InChI=1S/C16H13ClO6/c1-6-10-8-4-7(21-2)5-9(18)11(8)16(20)23-14(10)13(19)15(22-3)12(6)17/h4-5,18-19H,1-3H3

Standard InChI Key:  QVAKGFOTXJEJAM-UHFFFAOYSA-N

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

Properties

Molecular Weight: 336.73

Molecular Weight (Monoisotopic): 336.0401

AlogP: 3.34

#Rotatable Bonds: 2

Polar Surface Area: 89.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.36

CX Basic pKa:

CX LogP: 4.42

CX LogD: 4.42

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.55

Np Likeness Score: 1.17

References

1. Lai D, Wang A, Cao Y, Zhou K, Mao Z, Dong X, Tian J, Xu D, Dai J, Peng Y, Zhou L, Liu Y..  (2016)  Bioactive Dibenzo-α-pyrone Derivatives from the Endophytic Fungus Rhizopycnis vagum Nitaf22.,  79  (8): [PMID:27441892] [10.1021/acs.jnatprod.6b00327]

Source

Source(1):

• Scientific Literature