Canonical Smiles : Ccc(=O)N(C1Ccn(Cc1)Ccc2=Cc=Cc=C2)C3=Cc=Cc=C3
Inchi Key : Pjmphniqzubgli-Uhfffaoysa-N
IUPAC : N-Phenyl-N-[1-(2-Phenylethyl)Piperidin-4-Yl]Propanamide
Pubchem ID : 3345
Smiles : CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 336.22
Volume : 375.727
Density : 0.895
nHA : 3
nHD : 0
nRot : 7
nRing : 3
Max Ring : 6
nHet: 3
fChar : 0
nRig : 19
Flexibility : 0.368
Stereo Centers : 0
TPSA : 23.55
logS : -3.292
logP: 3.807
logD7.4 : 3.669
ABSORPTION
Caco-2 Permeability : -4.814
MDCK Permeability : 0.0000197225
Pgp-inhibitor : 0.996
Pgp-substrate : 0.997
HIA : 0.282
F20% : 0.999
F30% : 0.995
DISTRIBUTION
PPB : 0.903001
VD : 2.183
BBB Penetration : 0.992
Fu : 0.100606
METABOLISM
CYP 1A2 inhibitor : 0.095
CYP 1A2 substrate : 0.335
CYP 2C19 inhibitor : 0.22
CYP 2C19 substrate : 0.919
CYP 2C9 inhibitor : 0.03
CYP 2C9 substrate : 0.044
CYP 2D6 inhibitor : 0.966
CYP 2D6 substrate : 0.57
CYP 3A4 inhibitor : 0.103
CYP 3A4 substrate : 0.788
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MEDICINAL CHEMISTRY
QED : 0.791
SAscore : 1.977
Fsp : 0.409
MCE-18 : 34.839
NPscore : -1.264
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.979
H-HT : 0.815
DILI : 0.045
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.706
FDAMDD : 0.842
Skin Sensitization : 0.923
Carcinogencity : 0.085
Eye Corrosion : 0.003
Eye Irritation : 0.036
Respiratory Toxicity : 0.969
Bioconcentration Factor : 0.647
IGC50 : 3.108
LC50FM : 3.722
LC50DM : 4.545
NR-AR : 0.901
NR-AR-LBD: 0.956
NR-AhR : 0.014
NR-Aromatase : 0.019
NR-ER : 0.202
NR-ER-LBD : 0.017
NR-PPAR-gamma : 0.003
SR-ARE : 0.546
SR-ATAD5 : 0.01
SR-HSE : 0.046
SR-MMP : 0.016
SR-p53 : 0.019
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 10.19
t1/2 : 0.104
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