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Details of : Pelletierine
Canonical Smiles : CC(=O)CC1CCCCN1
Inchi Key : JEIZLWNUBXHADF-UHFFFAOYSA-N
IUPAC : 1-piperidin-2-ylpropan-2-one
Pubchem ID : 92987
Smiles : CC(=O)CC1CCCCN1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 141.12
Volume : 155.518
Density : 0.907
nHA : 2
nHD : 1
nRot : 2
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 7
Flexibility : 0.286
Stereo Centers : 1
TPSA : 29.1
logS : -0.315
logP: 0.266
logD7.4 : -0.138
ABSORPTION
Caco-2 Permeability : -4.578
MDCK Permeability : 0.00000556588
Pgp-inhibitor : 0.001
Pgp-substrate : 0.168
HIA : 0.018
F20% : 0.029
F30% : 0.561
DISTRIBUTION
PPB : 0.115362
VD : 1.348
BBB Penetration : 0.688
Fu : 0.901907
METABOLISM
CYP 1A2 inhibitor : 0.033
CYP 1A2 substrate : 0.351
CYP 2C19 inhibitor : 0.034
CYP 2C19 substrate : 0.809
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.133
CYP 2D6 inhibitor : 0.044
CYP 2D6 substrate : 0.878
CYP 3A4 inhibitor : 0.008
CYP 3A4 substrate : 0.272
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MEDICINAL CHEMISTRY
QED : 0.624
SAscore : 2.903
Fsp : 0.875
MCE-18 : 13.333
NPscore : 1.247
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 : 0.02
H-HT : 0.443
DILI : 0.08
AMES Toxicity : 0.021
Rat Oral Acute Toxicity : 0.738
FDAMDD : 0.175
Skin Sensitization : 0.851
Carcinogencity : 0.695
Eye Corrosion : 0.787
Eye Irritation : 0.643
Respiratory Toxicity : 0.895
Bioconcentration Factor : 0.234
IGC50 : 1.968
LC50FM : 2.453
LC50DM : 3.339
NR-AR : 0.015
NR-AR-LBD: 0.002
NR-AhR : 0.04
NR-Aromatase : 0.005
NR-ER : 0.135
NR-ER-LBD : 0.003
NR-PPAR-gamma : 0.004
SR-ARE : 0.04
SR-ATAD5 : 0.013
SR-HSE : 0.018
SR-MMP : 0.008
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.474
t1/2 : 0.603
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