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Details of : 2,4-Dihydroxycinnamic acid
Canonical Smiles : C1=CC(=C(C=C1O)O)C=CC(=O)O
Inchi Key : HGEFWFBFQKWVMY-DUXPYHPUSA-N
IUPAC : (E)-3-(2,4-dihydroxyphenyl)prop-2-enoic acid
Pubchem ID : 446611
Smiles : O=C(O)C=Cc1ccc(O)cc1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 180.04
Volume : 177.642
Density : 1.013
nHA : 4
nHD : 3
nRot : 2
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 8
Flexibility : 0.25
Stereo Centers : 0
TPSA : 77.76
logS : -1.415
logP: 1.559
logD7.4 : 1.347
ABSORPTION
Caco-2 Permeability : -5.153
MDCK Permeability : 0.0000101712
Pgp-inhibitor : 0
Pgp-substrate : 0.02
HIA : 0.01
F20% : 0.016
F30% : 0.441
DISTRIBUTION
PPB : 0.858778
VD : 0.375
BBB Penetration : 0.129
Fu : 0.148097
METABOLISM
CYP 1A2 inhibitor : 0.067
CYP 1A2 substrate : 0.089
CYP 2C19 inhibitor : 0.034
CYP 2C19 substrate : 0.048
CYP 2C9 inhibitor : 0.304
CYP 2C9 substrate : 0.604
CYP 2D6 inhibitor : 0.027
CYP 2D6 substrate : 0.189
CYP 3A4 inhibitor : 0.038
CYP 3A4 substrate : 0.054
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MEDICINAL CHEMISTRY
QED : 0.597
SAscore : 2.192
Fsp : 0
MCE-18 : 7
NPscore : 1.079
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 : 0.02
H-HT : 0.577
DILI : 0.147
AMES Toxicity : 0.139
Rat Oral Acute Toxicity : 0.804
FDAMDD : 0.048
Skin Sensitization : 0.931
Carcinogencity : 0.191
Eye Corrosion : 0.77
Eye Irritation : 0.956
Respiratory Toxicity : 0.366
Bioconcentration Factor : 0.434
IGC50 : 3.158
LC50FM : 3.69
LC50DM : 4.061
NR-AR : 0.887
NR-AR-LBD: 0.668
NR-AhR : 0.854
NR-Aromatase : 0.019
NR-ER : 0.671
NR-ER-LBD : 0.907
NR-PPAR-gamma : 0.082
SR-ARE : 0.844
SR-ATAD5 : 0.121
SR-HSE : 0.773
SR-MMP : 0.392
SR-p53 : 0.321
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 8.793
t1/2 : 0.935
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