Canonical Smiles : C1Ccn(C1)C(=O)Ccccccc=Cc2=Cc3=C(C=C2)Oco3
Inchi Key : Vbhdfzgbkbffdm-Wevvvxlnsa-N
IUPAC : (E)-9-(1,3-Benzodioxol-5-Yl)-1-Pyrrolidin-1-Ylnon-8-En-1-One
Pubchem ID : 21580214
Smiles : O=C(CCCCCCC=Cc1ccc2c(c1)OCO2)N1CCCC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 329.2
Volume : 352.992
Density : 0.933
nHA : 4
nHD : 0
nRot : 9
nRing : 3
Max Ring : 9
nHet: 4
fChar : 0
nRig : 17
Flexibility : 0.529
Stereo Centers : 0
TPSA : 38.77
logS : -4.821
logP: 4.58
logD7.4 : 3.646
ABSORPTION
Caco-2 Permeability : -4.824
MDCK Permeability : 0.0000296778
Pgp-inhibitor : 0.987
Pgp-substrate : 0.013
HIA : 0.001
F20% : 0.986
F30% : 0.664
DISTRIBUTION
PPB : 0.970601
VD : 1.11
BBB Penetration : 0.898
Fu : 0.0300793
METABOLISM
CYP 1A2 inhibitor : 0.952
CYP 1A2 substrate : 0.297
CYP 2C19 inhibitor : 0.865
CYP 2C19 substrate : 0.221
CYP 2C9 inhibitor : 0.596
CYP 2C9 substrate : 0.754
CYP 2D6 inhibitor : 0.942
CYP 2D6 substrate : 0.887
CYP 3A4 inhibitor : 0.954
CYP 3A4 substrate : 0.176
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MEDICINAL CHEMISTRY
QED : 0.664
SAscore : 2.206
Fsp : 0.55
MCE-18 : 32.516
NPscore : 0.179
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 : 0.53
H-HT : 0.223
DILI : 0.183
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.025
FDAMDD : 0.454
Skin Sensitization : 0.971
Carcinogencity : 0.562
Eye Corrosion : 0.007
Eye Irritation : 0.101
Respiratory Toxicity : 0.636
Bioconcentration Factor : 1.675
IGC50 : 4.411
LC50FM : 4.792
LC50DM : 4.993
NR-AR : 0.146
NR-AR-LBD: 0.066
NR-AhR : 0.873
NR-Aromatase : 0.277
NR-ER : 0.759
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.005
SR-ARE : 0.806
SR-ATAD5 : 0.894
SR-HSE : 0.571
SR-MMP : 0.258
SR-p53 : 0.209
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 : 13.084
t1/2 : 0.36
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