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Details of : 3-(4-Hydroxyphenyl)Propionic Acid
Canonical Smiles : C1=CC(=CC=C1CCC(=O)O)O
Inchi Key : NMHMNPHRMNGLLB-UHFFFAOYSA-N
IUPAC : 3-(4-hydroxyphenyl)propanoic acid
Pubchem ID : 10394
Smiles : C1=CC(=CC=C1CCC(=O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 166.06
Volume : 171.489
Density : 0.968
nHA : 3
nHD : 2
nRot : 3
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 7
Flexibility : 0.429
Stereo Centers : 0
TPSA : 57.53
logS : -1.442
logP: 1.117
logD7.4 : 2.079
ABSORPTION
Caco-2 Permeability : -5.163
MDCK Permeability : 0.0000108452
Pgp-inhibitor : 0.001
Pgp-substrate : 0.005
HIA : 0.02
F20% : 0.051
F30% : 0.101
DISTRIBUTION
PPB : 0.680971
VD : 0.213
BBB Penetration : 0.093
Fu : 0.21675
METABOLISM
CYP 1A2 inhibitor : 0.047
CYP 1A2 substrate : 0.09
CYP 2C19 inhibitor : 0.045
CYP 2C19 substrate : 0.059
CYP 2C9 inhibitor : 0.023
CYP 2C9 substrate : 0.949
CYP 2D6 inhibitor : 0.017
CYP 2D6 substrate : 0.548
CYP 3A4 inhibitor : 0.016
CYP 3A4 substrate : 0.073
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MEDICINAL CHEMISTRY
QED : 0.713
SAscore : 1.521
Fsp : 0.222
MCE-18 : 6
NPscore : 0.602
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 : 0.035
H-HT : 0.153
DILI : 0.04
AMES Toxicity : 0.029
Rat Oral Acute Toxicity : 0.565
FDAMDD : 0.028
Skin Sensitization : 0.285
Carcinogencity : 0.458
Eye Corrosion : 0.43
Eye Irritation : 0.972
Respiratory Toxicity : 0.042
Bioconcentration Factor : 0.384
IGC50 : 2.676
LC50FM : 2.887
LC50DM : 3.663
NR-AR : 0.014
NR-AR-LBD: 0.02
NR-AhR : 0.372
NR-Aromatase : 0.005
NR-ER : 0.316
NR-ER-LBD : 0.033
NR-PPAR-gamma : 0.397
SR-ARE : 0.056
SR-ATAD5 : 0.011
SR-HSE : 0.015
SR-MMP : 0.043
SR-p53 : 0.036
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 13.199
t1/2 : 0.894
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