Canonical Smiles : C1CCN(CC1)C(=O)CCCCC=CC2=CC3=C(C=C2)OCO3
Inchi Key : MIWPBXQTBYPJEF-XBXARRHUSA-N
IUPAC : (E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhept-6-en-1-one
Pubchem ID : 11141599
Smiles : O=C(CCCCC=Cc1ccc2c(c1)OCO2)N1CCCCC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 315.18
Volume : 335.696
Density : 0.939
nHA : 4
nHD : 0
nRot : 7
nRing : 3
Max Ring : 9
nHet: 4
fChar : 0
nRig : 18
Flexibility : 0.389
Stereo Centers : 0
TPSA : 38.77
logS : -4.368
logP: 4.023
logD7.4 : 3.374
ABSORPTION
Caco-2 Permeability : -4.796
MDCK Permeability : 0.0000301946
Pgp-inhibitor : 0.984
Pgp-substrate : 0.012
HIA : 0.001
F20% : 0.971
F30% : 0.356
DISTRIBUTION
PPB : 0.964888
VD : 0.974
BBB Penetration : 0.932
Fu : 0.0364335
METABOLISM
CYP 1A2 inhibitor : 0.967
CYP 1A2 substrate : 0.365
CYP 2C19 inhibitor : 0.898
CYP 2C19 substrate : 0.255
CYP 2C9 inhibitor : 0.623
CYP 2C9 substrate : 0.739
CYP 2D6 inhibitor : 0.939
CYP 2D6 substrate : 0.883
CYP 3A4 inhibitor : 0.951
CYP 3A4 substrate : 0.19
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MEDICINAL CHEMISTRY
QED : 0.745
SAscore : 2.186
Fsp : 0.526
MCE-18 : 33.793
NPscore : 0.125
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.427
H-HT : 0.247
DILI : 0.166
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.027
FDAMDD : 0.472
Skin Sensitization : 0.969
Carcinogencity : 0.622
Eye Corrosion : 0.007
Eye Irritation : 0.103
Respiratory Toxicity : 0.506
Bioconcentration Factor : 1.443
IGC50 : 4.046
LC50FM : 4.418
LC50DM : 4.953
NR-AR : 0.158
NR-AR-LBD: 0.087
NR-AhR : 0.879
NR-Aromatase : 0.21
NR-ER : 0.759
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.004
SR-ARE : 0.797
SR-ATAD5 : 0.911
SR-HSE : 0.54
SR-MMP : 0.229
SR-p53 : 0.24
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 13.488
t1/2 : 0.43
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