Canonical Smiles : C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3
Inchi Key : MXXWOMGUGJBKIW-PORYWJCVSA-N
IUPAC : (2Z,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
Pubchem ID : 1548912
Smiles : C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 285.14
Volume : 298.468
Density : 0.955
nHA : 4
nHD : 0
nRot : 4
nRing : 3
Max Ring : 9
nHet: 4
fChar : 0
nRig : 19
Flexibility : 0.211
Stereo Centers : 0
TPSA : 38.77
logS : -4.11
logP: 3.454
logD7.4 : 3.257
ABSORPTION
Caco-2 Permeability : -4.805
MDCK Permeability : 0.0000260909
Pgp-inhibitor : 0.953
Pgp-substrate : 0.002
HIA : 0.002
F20% : 0.924
F30% : 0.06
DISTRIBUTION
PPB : 0.967904
VD : 0.833
BBB Penetration : 0.381
Fu : 0.0334643
METABOLISM
CYP 1A2 inhibitor : 0.976
CYP 1A2 substrate : 0.715
CYP 2C19 inhibitor : 0.668
CYP 2C19 substrate : 0.505
CYP 2C9 inhibitor : 0.282
CYP 2C9 substrate : 0.642
CYP 2D6 inhibitor : 0.836
CYP 2D6 substrate : 0.907
CYP 3A4 inhibitor : 0.907
CYP 3A4 substrate : 0.274
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MEDICINAL CHEMISTRY
QED : 0.633
SAscore : 2.344
Fsp : 0.353
MCE-18 : 35.304
NPscore : 0.125
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.639
H-HT : 0.451
DILI : 0.196
AMES Toxicity : 0.816
Rat Oral Acute Toxicity : 0.629
FDAMDD : 0.458
Skin Sensitization : 0.967
Carcinogencity : 0.804
Eye Corrosion : 0.008
Eye Irritation : 0.108
Respiratory Toxicity : 0.968
Bioconcentration Factor : 1.075
IGC50 : 3.62
LC50FM : 4.842
LC50DM : 4.516
NR-AR : 0.481
NR-AR-LBD: 0.199
NR-AhR : 0.909
NR-Aromatase : 0.255
NR-ER : 0.791
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.003
SR-ARE : 0.874
SR-ATAD5 : 0.946
SR-HSE : 0.918
SR-MMP : 0.34
SR-p53 : 0.966
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 3
EXCRETION
CL : 10.873
t1/2 : 0.655
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