ID: ALA4462828

Max Phase: Preclinical

Molecular Formula: C12H14O4

Molecular Weight: 222.24

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1O[C@H](CCCO)Cc2cccc(O)c21

Standard InChI:  InChI=1S/C12H14O4/c13-6-2-4-9-7-8-3-1-5-10(14)11(8)12(15)16-9/h1,3,5,9,13-14H,2,4,6-7H2/t9-/m1/s1

Standard InChI Key:  ANHDSHULYLEXMM-SECBINFHSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 222.24

Molecular Weight (Monoisotopic): 222.0892

AlogP: 1.25

#Rotatable Bonds: 3

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.65

CX Basic pKa:

CX LogP: 2.11

CX LogD: 2.11

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.76

Np Likeness Score: 1.95

References

1. Bai M, Zheng CJ, Huang GL, Mei RQ, Wang B, Luo YP, Zheng C, Niu ZG, Chen GY..  (2019)  Bioactive Meroterpenoids and Isocoumarins from the Mangrove-Derived Fungus Penicillium sp. TGM112.,  82  (5): [PMID:30990038] [10.1021/acs.jnatprod.8b00866]

Source

Source(1):

• Scientific Literature