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Details of : 3-Phenylpropanenitrile
Canonical Smiles : C1=CC=C(C=C1)CCC#N
Inchi Key : ACRWYXSKEHUQDB-UHFFFAOYSA-N
IUPAC : 3-phenylpropanenitrile
Pubchem ID : 12581
Smiles : N#CCCc1ccccc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 131.07
Volume : 153.478
Density : 0.854
nHA : 1
nHD : 0
nRot : 2
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 7
Flexibility : 0.286
Stereo Centers : 0
TPSA : 23.79
logS : -2.478
logP: 1.714
logD7.4 : 1.807
ABSORPTION
Caco-2 Permeability : -4.295
MDCK Permeability : 0.00011032
Pgp-inhibitor : 0.001
Pgp-substrate : 0.002
HIA : 0.003
F20% : 0.004
F30% : 0.002
DISTRIBUTION
PPB : 0.779608
VD : 2.2
BBB Penetration : 0.99
Fu : 0.210045
METABOLISM
CYP 1A2 inhibitor : 0.962
CYP 1A2 substrate : 0.703
CYP 2C19 inhibitor : 0.57
CYP 2C19 substrate : 0.061
CYP 2C9 inhibitor : 0.168
CYP 2C9 substrate : 0.267
CYP 2D6 inhibitor : 0.025
CYP 2D6 substrate : 0.146
CYP 3A4 inhibitor : 0.029
CYP 3A4 substrate : 0.309
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MEDICINAL CHEMISTRY
QED : 0.603
SAscore : 1.628
Fsp : 0.222
MCE-18 : 4
NPscore : -0.605
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 : 0.019
H-HT : 0.18
DILI : 0.236
AMES Toxicity : 0.12
Rat Oral Acute Toxicity : 0.251
FDAMDD : 0.397
Skin Sensitization : 0.373
Carcinogencity : 0.818
Eye Corrosion : 0.98
Eye Irritation : 0.993
Respiratory Toxicity : 0.967
Bioconcentration Factor : 1.164
IGC50 : 2.963
LC50FM : 3.581
LC50DM : 3.7
NR-AR : 0.042
NR-AR-LBD: 0.01
NR-AhR : 0.023
NR-Aromatase : 0.012
NR-ER : 0.121
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.009
SR-ARE : 0.019
SR-ATAD5 : 0.008
SR-HSE : 0.022
SR-MMP : 0.011
SR-p53 : 0.006
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 : 8.245
t1/2 : 0.853
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