CHEMIEBASE

Ferulic acid

IUPAC NAme: -

CAS Number: 1135-24-6

Class: -

Plants contain this compound

3 plants

HerbID Thai name Common name Scientific name Family
44 ตะลิงปลิง - Averrhoa bilimbi L. Oxalidaceae
61 ผักชีล้อม - Oenanthe javanica (Blume) DC. Apiaceae
74 โกฐหัวบัว - Ligusticum chuanxiong  Apiaceae
74 โกฐหัวบัว - Ligusticum chuanxiong  Umbelliferae

3D Structure

2D Structure

Compound Properties

Smile

COC1=C(O)C=CC(\C=C\C(O)=O)=C1

Physicochemical Properties

Formula C10H10O4
Molecular wieght(g/mol) 194.18
Num. of Heavy atoms 14
Num. of Aromatic Heavy atoms 6
Fraction Csp3 0.10
Num. of Rotatable bonds 3
Num. of H-bond acceptors 4
Num. of H-bonds donors 2
Molar Refractivity 51.63
TPSA (square Angstrom) 66.76

Lipophilicity

iLOGP 1.62
XLOGP3 1.51
WLOGP 1.39
MLOGP 1.00
Silicos-IT LOGP 1.26
Consensus LOGP 1.36

Water Solubility

ESOL
LogS -2.11 Solubility(mg/ml) 1.49E+00 Solubility(mol/l) 7.68E-03 Class Soluble
Ali
LogS -2.52 Solubility(mg/ml) 5.86E-01 Solubility(mol/l) 3.02E-03 Class Soluble
Silicos-IT
LogS -1.42 Solubility(mg/ml) 7.43E+00 Solubility(mol/l) 3.83E-02 Class Soluble

Pharmacokinetics

GI absorbtion High
BBB permeant Yes
Pgp substrate No
CYP1A2 inhibitor No
CYP2C19 inhibitor No
CYP2C9 inhibitor No
CYP2D6 inhibitor No
CYP3A4 inhibitor No
Log Kp (skin permeation) (cm/s) -6.41

Druglikeness

Lipinski Num. violations 0
Ghose Num. violations 0
Veber Num. violations 0
Egan Num. violations 0
Muegge Num. violations 1
Bioavailability Score 0.56

Medicinal Chemistry

PAINS Num. of alerts 0
Brenk Num. of alerts 1
Leadlikeness Num. of violations 1
Synthetic Accessibility 1.93

Reference

JID Reference