Canonical Smiles : Coc1=Cc(=Cc(=C1O)Oc)C=Cc(=O)O
Inchi Key : Pcmortlopmlefb-Onegzznksa-N
IUPAC : (E)-3-(4-Hydroxy-3,5-Dimethoxyphenyl)Prop-2-Enoic Acid
Pubchem ID : 637775
Smiles : COc1cc(C=CC(=O)O)cc(OC)c1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 224.07
Volume : 221.025
Density : 1.014
nHA : 5
nHD : 2
nRot : 4
nRing : 1
Max Ring : 6
nHet: 5
fChar : 0
nRig : 8
Flexibility : 0.5
Stereo Centers : 0
TPSA : 75.99
logS : -2.234
logP: 1.572
logD7.4 : 3.294
ABSORPTION
Caco-2 Permeability : -4.962
MDCK Permeability : 0.0000125838
Pgp-inhibitor : 0.001
Pgp-substrate : 0.04
HIA : 0.165
F20% : 0.189
F30% : 0.624
DISTRIBUTION
PPB : 0.88799
VD : 0.45
BBB Penetration : 0.271
Fu : 0.0938904
METABOLISM
CYP 1A2 inhibitor : 0.046
CYP 1A2 substrate : 0.833
CYP 2C19 inhibitor : 0.026
CYP 2C19 substrate : 0.063
CYP 2C9 inhibitor : 0.053
CYP 2C9 substrate : 0.277
CYP 2D6 inhibitor : 0.016
CYP 2D6 substrate : 0.198
CYP 3A4 inhibitor : 0.01
CYP 3A4 substrate : 0.084
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MEDICINAL CHEMISTRY
QED : 0.758
SAscore : 1.977
Fsp : 0.182
MCE-18 : 8
NPscore : 0.76
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.018
H-HT : 0.363
DILI : 0.21
AMES Toxicity : 0.016
Rat Oral Acute Toxicity : 0.321
FDAMDD : 0.055
Skin Sensitization : 0.949
Carcinogencity : 0.278
Eye Corrosion : 0.391
Eye Irritation : 0.94
Respiratory Toxicity : 0.428
Bioconcentration Factor : 0.472
IGC50 : 2.765
LC50FM : 3.002
LC50DM : 3.951
NR-AR : 0.226
NR-AR-LBD: 0.153
NR-AhR : 0.205
NR-Aromatase : 0.393
NR-ER : 0.198
NR-ER-LBD : 0.013
NR-PPAR-gamma : 0.829
SR-ARE : 0.57
SR-ATAD5 : 0.483
SR-HSE : 0.357
SR-MMP : 0.28
SR-p53 : 0.678
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 : 7.776
t1/2 : 0.933
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