Canonical Smiles : C1CCN(C1)C(=O)C=CCCC=CC2=CC3=C(C=C2)OCO3
Inchi Key : RUXALYXWBMBHLF-KYPMKJFLSA-N
IUPAC : (2E,6Z)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhepta-2,6-dien-1-one
Pubchem ID : 131752413
Smiles : O=C(C=CCCC=Cc1ccc2c(c1)OCO2)N1CCCC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 299.15
Volume : 315.764
Density : 0.947
nHA : 4
nHD : 0
nRot : 6
nRing : 3
Max Ring : 9
nHet: 4
fChar : 0
nRig : 18
Flexibility : 0.333
Stereo Centers : 0
TPSA : 38.77
logS : -4.378
logP: 3.685
logD7.4 : 3.204
ABSORPTION
Caco-2 Permeability : -4.725
MDCK Permeability : 0.000027519
Pgp-inhibitor : 0.979
Pgp-substrate : 0.001
HIA : 0.002
F20% : 0.705
F30% : 0.203
DISTRIBUTION
PPB : 0.97258
VD : 0.777
BBB Penetration : 0.303
Fu : 0.0279833
METABOLISM
CYP 1A2 inhibitor : 0.976
CYP 1A2 substrate : 0.602
CYP 2C19 inhibitor : 0.841
CYP 2C19 substrate : 0.44
CYP 2C9 inhibitor : 0.436
CYP 2C9 substrate : 0.739
CYP 2D6 inhibitor : 0.924
CYP 2D6 substrate : 0.909
CYP 3A4 inhibitor : 0.935
CYP 3A4 substrate : 0.234
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MEDICINAL CHEMISTRY
QED : 0.618
SAscore : 2.459
Fsp : 0.389
MCE-18 : 33.6
NPscore : 0.375
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 : 0.404
H-HT : 0.463
DILI : 0.039
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.033
FDAMDD : 0.274
Skin Sensitization : 0.978
Carcinogencity : 0.687
Eye Corrosion : 0.069
Eye Irritation : 0.408
Respiratory Toxicity : 0.97
Bioconcentration Factor : 1.122
IGC50 : 3.066
LC50FM : 4.219
LC50DM : 4.028
NR-AR : 0.128
NR-AR-LBD: 0.216
NR-AhR : 0.887
NR-Aromatase : 0.293
NR-ER : 0.756
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.004
SR-ARE : 0.832
SR-ATAD5 : 0.874
SR-HSE : 0.763
SR-MMP : 0.226
SR-p53 : 0.623
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 : 11.33
t1/2 : 0.689
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