|
Details of : Ferulic Acid
Canonical Smiles : COC1=C(C=CC(=C1)C=CC(=O)O)O
Inchi Key : KSEBMYQBYZTDHS-HWKANZROSA-N
IUPAC : (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
Pubchem ID : 445858
Smiles : COC1=C(C=CC(=C1)C=CC(=O)O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 194.06
Volume : 194.938
Density : 0.995
nHA : 4
nHD : 2
nRot : 3
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 8
Flexibility : 0.375
Stereo Centers : 0
TPSA : 66.76
logS : -1.761
logP: 1.803
logD7.4 : 2.724
ABSORPTION
Caco-2 Permeability : -4.902
MDCK Permeability : 0.000014585
Pgp-inhibitor : 0
Pgp-substrate : 0.086
HIA : 0.03
F20% : 0.047
F30% : 0.584
DISTRIBUTION
PPB : 0.897543
VD : 0.339
BBB Penetration : 0.329
Fu : 0.0639473
METABOLISM
CYP 1A2 inhibitor : 0.059
CYP 1A2 substrate : 0.478
CYP 2C19 inhibitor : 0.042
CYP 2C19 substrate : 0.057
CYP 2C9 inhibitor : 0.142
CYP 2C9 substrate : 0.367
CYP 2D6 inhibitor : 0.02
CYP 2D6 substrate : 0.199
CYP 3A4 inhibitor : 0.026
CYP 3A4 substrate : 0.075
|
|
MEDICINAL CHEMISTRY
QED : 0.715
SAscore : 1.869
Fsp : 0.1
MCE-18 : 7
NPscore : 0.926
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.023
H-HT : 0.345
DILI : 0.511
AMES Toxicity : 0.114
Rat Oral Acute Toxicity : 0.733
FDAMDD : 0.076
Skin Sensitization : 0.929
Carcinogencity : 0.443
Eye Corrosion : 0.515
Eye Irritation : 0.979
Respiratory Toxicity : 0.72
Bioconcentration Factor : 0.454
IGC50 : 3.086
LC50FM : 3.249
LC50DM : 3.908
NR-AR : 0.809
NR-AR-LBD: 0.278
NR-AhR : 0.277
NR-Aromatase : 0.021
NR-ER : 0.254
NR-ER-LBD : 0.033
NR-PPAR-gamma : 0.07
SR-ARE : 0.525
SR-ATAD5 : 0.19
SR-HSE : 0.296
SR-MMP : 0.22
SR-p53 : 0.171
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 6
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 7.48
t1/2 : 0.926
|
|