Canonical Smiles : C1Ccn(C1)C(=O)Ccccc=Cc2=Cc3=C(C=C2)Oco3
Inchi Key : Uuhccoykunwuqj-Xvnbxdojsa-N
IUPAC : (E)-7-(1,3-Benzodioxol-5-Yl)-1-Pyrrolidin-1-Ylhept-6-En-1-One
Pubchem ID : 10957591
Smiles : O=C(CCCCC=Cc1ccc2c(c1)OCO2)N1CCCC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 301.17
Volume : 318.4
Density : 0.946
nHA : 4
nHD : 0
nRot : 7
nRing : 3
Max Ring : 9
nHet: 4
fChar : 0
nRig : 17
Flexibility : 0.412
Stereo Centers : 0
TPSA : 38.77
logS : -3.936
logP: 3.454
logD7.4 : 3.033
ABSORPTION
Caco-2 Permeability : -4.775
MDCK Permeability : 0.0000299944
Pgp-inhibitor : 0.981
Pgp-substrate : 0.01
HIA : 0.002
F20% : 0.939
F30% : 0.132
DISTRIBUTION
PPB : 0.959191
VD : 0.923
BBB Penetration : 0.951
Fu : 0.0439083
METABOLISM
CYP 1A2 inhibitor : 0.975
CYP 1A2 substrate : 0.442
CYP 2C19 inhibitor : 0.914
CYP 2C19 substrate : 0.301
CYP 2C9 inhibitor : 0.62
CYP 2C9 substrate : 0.719
CYP 2D6 inhibitor : 0.936
CYP 2D6 substrate : 0.879
CYP 3A4 inhibitor : 0.947
CYP 3A4 substrate : 0.202
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MEDICINAL CHEMISTRY
QED : 0.753
SAscore : 2.179
Fsp : 0.5
MCE-18 : 33.185
NPscore : 0.147
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 : 0.326
H-HT : 0.279
DILI : 0.146
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.026
FDAMDD : 0.49
Skin Sensitization : 0.966
Carcinogencity : 0.692
Eye Corrosion : 0.007
Eye Irritation : 0.104
Respiratory Toxicity : 0.39
Bioconcentration Factor : 1.248
IGC50 : 3.605
LC50FM : 4.013
LC50DM : 4.93
NR-AR : 0.17
NR-AR-LBD: 0.107
NR-AhR : 0.882
NR-Aromatase : 0.166
NR-ER : 0.745
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.004
SR-ARE : 0.788
SR-ATAD5 : 0.919
SR-HSE : 0.506
SR-MMP : 0.197
SR-p53 : 0.27
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 : 2
EXCRETION
CL : 13.871
t1/2 : 0.511
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