Canonical Smiles : C1CCN(C1)C(=O)C=CCCC2=CC3=C(C=C2)OCO3
Inchi Key : XZTCTKKANUDQCW-QHHAFSJGSA-N
IUPAC : (E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpent-2-en-1-one
Pubchem ID : 12073743
Smiles : O=C(C=CCCc1ccc2c(c1)OCO2)N1CCCC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 273.14
Volume : 283.808
Density : 0.962
nHA : 4
nHD : 0
nRot : 5
nRing : 3
Max Ring : 9
nHet: 4
fChar : 0
nRig : 17
Flexibility : 0.294
Stereo Centers : 0
TPSA : 38.77
logS : -3.767
logP: 2.893
logD7.4 : 2.586
ABSORPTION
Caco-2 Permeability : -4.677
MDCK Permeability : 0.000028809
Pgp-inhibitor : 0.967
Pgp-substrate : 0.001
HIA : 0.002
F20% : 0.147
F30% : 0.023
DISTRIBUTION
PPB : 0.952306
VD : 0.615
BBB Penetration : 0.474
Fu : 0.0517209
METABOLISM
CYP 1A2 inhibitor : 0.977
CYP 1A2 substrate : 0.57
CYP 2C19 inhibitor : 0.911
CYP 2C19 substrate : 0.568
CYP 2C9 inhibitor : 0.458
CYP 2C9 substrate : 0.693
CYP 2D6 inhibitor : 0.954
CYP 2D6 substrate : 0.888
CYP 3A4 inhibitor : 0.947
CYP 3A4 substrate : 0.307
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MEDICINAL CHEMISTRY
QED : 0.791
SAscore : 2.239
Fsp : 0.438
MCE-18 : 34.087
NPscore : 0.253
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.367
H-HT : 0.263
DILI : 0.048
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.039
FDAMDD : 0.564
Skin Sensitization : 0.955
Carcinogencity : 0.825
Eye Corrosion : 0.138
Eye Irritation : 0.447
Respiratory Toxicity : 0.965
Bioconcentration Factor : 1.071
IGC50 : 3.122
LC50FM : 4.01
LC50DM : 4.074
NR-AR : 0.165
NR-AR-LBD: 0.163
NR-AhR : 0.833
NR-Aromatase : 0.142
NR-ER : 0.548
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.004
SR-ARE : 0.604
SR-ATAD5 : 0.709
SR-HSE : 0.629
SR-MMP : 0.086
SR-p53 : 0.415
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 10.563
t1/2 : 0.685
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