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Details of : Allyl-Piperidine
Canonical Smiles : C=CCN1CCCCC1
Inchi Key : KYGMSGYKSGNPHM-UHFFFAOYSA-N
IUPAC : 1-prop-2-enylpiperidine
Pubchem ID : 139756
Smiles : C=CCN1CCCCC1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 125.12
Volume : 146.728
Density : 0.853
nHA : 1
nHD : 0
nRot : 2
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 7
Flexibility : 0.286
Stereo Centers : 0
TPSA : 3.24
logS : -0.873
logP: 2.082
logD7.4 : 1.429
ABSORPTION
Caco-2 Permeability : -4.436
MDCK Permeability : 0.0000140437
Pgp-inhibitor : 0.002
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.598
F30% : 0.059
DISTRIBUTION
PPB : 0.166131
VD : 2.248
BBB Penetration : 0.925
Fu : 0.827324
METABOLISM
CYP 1A2 inhibitor : 0.072
CYP 1A2 substrate : 0.724
CYP 2C19 inhibitor : 0.033
CYP 2C19 substrate : 0.835
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.099
CYP 2D6 inhibitor : 0.821
CYP 2D6 substrate : 0.888
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.321
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MEDICINAL CHEMISTRY
QED : 0.507
SAscore : 1.959
Fsp : 0.75
MCE-18 : 6.857
NPscore : -1.024
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 : 0.036
H-HT : 0.103
DILI : 0.036
AMES Toxicity : 0.053
Rat Oral Acute Toxicity : 0.903
FDAMDD : 0.166
Skin Sensitization : 0.929
Carcinogencity : 0.171
Eye Corrosion : 0.947
Eye Irritation : 0.961
Respiratory Toxicity : 0.968
Bioconcentration Factor : 0.477
IGC50 : 2.364
LC50FM : 3.267
LC50DM : 3.564
NR-AR : 0.256
NR-AR-LBD: 0.004
NR-AhR : 0.017
NR-Aromatase : 0.006
NR-ER : 0.123
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.002
SR-ARE : 0.125
SR-ATAD5 : 0.01
SR-HSE : 0.619
SR-MMP : 0.005
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 : 1
EXCRETION
CL : 11.779
t1/2 : 0.493
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