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Details of : Benzyl-Piperidine
Canonical Smiles : C1Ccn(Cc1)Cc2=Cc=Cc=C2
Inchi Key : Nzvzvgpyticzbz-Uhfffaoysa-N
IUPAC : 1-Benzylpiperidine
Pubchem ID : 76190
Smiles : c1ccc(CN2CCCCC2)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 175.14
Volume : 202.083
Density : 0.867
nHA : 1
nHD : 0
nRot : 2
nRing : 2
Max Ring : 6
nHet: 1
fChar : 0
nRig : 12
Flexibility : 0.167
Stereo Centers : 0
TPSA : 3.24
logS : -2.061
logP: 2.881
logD7.4 : 2.538
ABSORPTION
Caco-2 Permeability : -4.517
MDCK Permeability : 0.000020962
Pgp-inhibitor : 0.006
Pgp-substrate : 0.044
HIA : 0.005
F20% : 0.286
F30% : 0.118
DISTRIBUTION
PPB : 0.527402
VD : 4.563
BBB Penetration : 0.982
Fu : 0.365419
METABOLISM
CYP 1A2 inhibitor : 0.288
CYP 1A2 substrate : 0.84
CYP 2C19 inhibitor : 0.148
CYP 2C19 substrate : 0.508
CYP 2C9 inhibitor : 0.01
CYP 2C9 substrate : 0.038
CYP 2D6 inhibitor : 0.976
CYP 2D6 substrate : 0.871
CYP 3A4 inhibitor : 0.013
CYP 3A4 substrate : 0.506
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MEDICINAL CHEMISTRY
QED : 0.668
SAscore : 1.284
Fsp : 0.5
MCE-18 : 20.444
NPscore : -1.227
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 : 0.389
H-HT : 0.118
DILI : 0.111
AMES Toxicity : 0.016
Rat Oral Acute Toxicity : 0.852
FDAMDD : 0.1
Skin Sensitization : 0.907
Carcinogencity : 0.115
Eye Corrosion : 0.607
Eye Irritation : 0.792
Respiratory Toxicity : 0.979
Bioconcentration Factor : 1.083
IGC50 : 3.432
LC50FM : 3.822
LC50DM : 3.808
NR-AR : 0.168
NR-AR-LBD: 0.006
NR-AhR : 0.008
NR-Aromatase : 0.018
NR-ER : 0.147
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.003
SR-ARE : 0.106
SR-ATAD5 : 0.009
SR-HSE : 0.332
SR-MMP : 0.015
SR-p53 : 0.01
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 : 14.305
t1/2 : 0.329
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