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Details of : P-Coumarate-Coenzyme-1a-Ligase
Canonical Smiles : C1=CC(=CC=C1C=CC(=O)O)[O-]
Inchi Key : NGSWKAQJJWESNS-ZZXKWVIFSA-M
IUPAC : 4-[(E)-2-carboxyethenyl]phenolate
Pubchem ID : 54708745
Smiles : O=C(O)C=Cc1ccc(O)cc1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 164.05
Volume : 168.852
Density : 0.972
nHA : 3
nHD : 2
nRot : 2
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 8
Flexibility : 0.25
Stereo Centers : 0
TPSA : 57.53
logS : -1.363
logP: 1.923
logD7.4 : 1.807
ABSORPTION
Caco-2 Permeability : -4.961
MDCK Permeability : 0.0000132272
Pgp-inhibitor : 0
Pgp-substrate : 0.017
HIA : 0.009
F20% : 0.004
F30% : 0.194
DISTRIBUTION
PPB : 0.853614
VD : 0.293
BBB Penetration : 0.29
Fu : 0.137251
METABOLISM
CYP 1A2 inhibitor : 0.061
CYP 1A2 substrate : 0.067
CYP 2C19 inhibitor : 0.046
CYP 2C19 substrate : 0.052
CYP 2C9 inhibitor : 0.232
CYP 2C9 substrate : 0.566
CYP 2D6 inhibitor : 0.019
CYP 2D6 substrate : 0.169
CYP 3A4 inhibitor : 0.031
CYP 3A4 substrate : 0.08
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MEDICINAL CHEMISTRY
QED : 0.651
SAscore : 1.783
Fsp : 0
MCE-18 : 6
NPscore : 0.841
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.025
H-HT : 0.673
DILI : 0.2
AMES Toxicity : 0.045
Rat Oral Acute Toxicity : 0.796
FDAMDD : 0.031
Skin Sensitization : 0.941
Carcinogencity : 0.151
Eye Corrosion : 0.672
Eye Irritation : 0.988
Respiratory Toxicity : 0.512
Bioconcentration Factor : 0.416
IGC50 : 3.136
LC50FM : 3.373
LC50DM : 3.775
NR-AR : 0.857
NR-AR-LBD: 0.349
NR-AhR : 0.229
NR-Aromatase : 0.011
NR-ER : 0.477
NR-ER-LBD : 0.432
NR-PPAR-gamma : 0.012
SR-ARE : 0.783
SR-ATAD5 : 0.153
SR-HSE : 0.237
SR-MMP : 0.318
SR-p53 : 0.347
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 6.299
t1/2 : 0.919
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