Canonical Smiles : C=Cc(=O)Cc1=Cc2=C(C=C1)Oco2
Inchi Key : Vfgzqbpjbblrfm-Uhfffaoysa-N
IUPAC : 1-(1,3-Benzodioxol-5-Yl)But-3-En-2-One
Pubchem ID : 57062094
Smiles : C=CC(=O)Cc1ccc2c(c1)OCO2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 190.06
Volume : 194.888
Density : 0.975
nHA : 3
nHD : 0
nRot : 3
nRing : 2
Max Ring : 9
nHet: 3
fChar : 0
nRig : 12
Flexibility : 0.25
Stereo Centers : 0
TPSA : 35.53
logS : -2.892
logP: 1.776
logD7.4 : 1.378
ABSORPTION
Caco-2 Permeability : -4.577
MDCK Permeability : 0.0000356558
Pgp-inhibitor : 0.514
Pgp-substrate : 0
HIA : 0.002
F20% : 0.002
F30% : 0.014
DISTRIBUTION
PPB : 0.87368
VD : 0.95
BBB Penetration : 0.764
Fu : 0.0851395
METABOLISM
CYP 1A2 inhibitor : 0.963
CYP 1A2 substrate : 0.278
CYP 2C19 inhibitor : 0.836
CYP 2C19 substrate : 0.674
CYP 2C9 inhibitor : 0.392
CYP 2C9 substrate : 0.843
CYP 2D6 inhibitor : 0.871
CYP 2D6 substrate : 0.719
CYP 3A4 inhibitor : 0.872
CYP 3A4 substrate : 0.574
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MEDICINAL CHEMISTRY
QED : 0.681
SAscore : 2.246
Fsp : 0.182
MCE-18 : 21.538
NPscore : 0.509
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.018
H-HT : 0.337
DILI : 0.74
AMES Toxicity : 0.494
Rat Oral Acute Toxicity : 0.651
FDAMDD : 0.064
Skin Sensitization : 0.851
Carcinogencity : 0.85
Eye Corrosion : 0.358
Eye Irritation : 0.827
Respiratory Toxicity : 0.956
Bioconcentration Factor : 1.025
IGC50 : 4.994
LC50FM : 5.701
LC50DM : 4.948
NR-AR : 0.071
NR-AR-LBD: 0.621
NR-AhR : 0.742
NR-Aromatase : 0.027
NR-ER : 0.328
NR-ER-LBD : 0.271
NR-PPAR-gamma : 0.834
SR-ARE : 0.472
SR-ATAD5 : 0.338
SR-HSE : 0.486
SR-MMP : 0.041
SR-p53 : 0.83
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 4
EXCRETION
CL : 15.644
t1/2 : 0.78
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