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Details of : Mendelic acid
Canonical Smiles : C1=CC=C(C=C1)C(C(=O)O)O
Inchi Key : IWYDHOAUDWTVEP-UHFFFAOYSA-N
IUPAC : 2-hydroxy-2-phenylacetic acid
Pubchem ID : 1292
Smiles : C1=CC=C(C=C1)C(C(=O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 152.05
Volume : 154.193
Density : 0.986
nHA : 3
nHD : 2
nRot : 2
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 7
Flexibility : 0.286
Stereo Centers : 1
TPSA : 57.53
logS : -1.279
logP: 0.65
logD7.4 : 0.711
ABSORPTION
Caco-2 Permeability : -5.419
MDCK Permeability : 0.00066379
Pgp-inhibitor : 0
Pgp-substrate : 0.166
HIA : 0.023
F20% : 0.003
F30% : 0.006
DISTRIBUTION
PPB : 0.462886
VD : 0.185
BBB Penetration : 0.508
Fu : 0.53482
METABOLISM
CYP 1A2 inhibitor : 0.03
CYP 1A2 substrate : 0.069
CYP 2C19 inhibitor : 0.034
CYP 2C19 substrate : 0.231
CYP 2C9 inhibitor : 0.01
CYP 2C9 substrate : 0.591
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.223
CYP 3A4 inhibitor : 0.007
CYP 3A4 substrate : 0.062
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MEDICINAL CHEMISTRY
QED : 0.659
SAscore : 2.055
Fsp : 0.125
MCE-18 : 12
NPscore : 0.37
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.099
DILI : 0.81
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.097
FDAMDD : 0.007
Skin Sensitization : 0.176
Carcinogencity : 0.011
Eye Corrosion : 0.025
Eye Irritation : 0.985
Respiratory Toxicity : 0.06
Bioconcentration Factor : 0.163
IGC50 : 2.202
LC50FM : 2.719
LC50DM : 3.159
NR-AR : 0.349
NR-AR-LBD: 0.055
NR-AhR : 0.036
NR-Aromatase : 0.007
NR-ER : 0.12
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.421
SR-ARE : 0.026
SR-ATAD5 : 0.009
SR-HSE : 0.033
SR-MMP : 0.011
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.491
t1/2 : 0.853
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