Canonical Smiles : Cc(=Cc(=O)Cc(=C)C=C)C
Inchi Key : Rpdiiosmvghnkj-Uhfffaoysa-N
IUPAC : 2-Methyl-6-Methylideneocta-2,7-Dien-4-One
Pubchem ID : 6430826
Smiles : C=CC(C)=CC(=O)C=C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 150.1
Volume : 179.761
Density : 0.835
nHA : 1
nHD : 0
nRot : 3
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 4
Flexibility : 0.75
Stereo Centers : 0
TPSA : 17.07
logS : -2.411
logP: 2.626
logD7.4 : 1.442
ABSORPTION
Caco-2 Permeability : -4.292
MDCK Permeability : 0.0000278199
Pgp-inhibitor : 0.001
Pgp-substrate : 0.014
HIA : 0.004
F20% : 0.002
F30% : 0.001
DISTRIBUTION
PPB : 0.864634
VD : 2.378
BBB Penetration : 0.368
Fu : 0.0789133
METABOLISM
CYP 1A2 inhibitor : 0.57
CYP 1A2 substrate : 0.865
CYP 2C19 inhibitor : 0.295
CYP 2C19 substrate : 0.892
CYP 2C9 inhibitor : 0.143
CYP 2C9 substrate : 0.524
CYP 2D6 inhibitor : 0.161
CYP 2D6 substrate : 0.704
CYP 3A4 inhibitor : 0.018
CYP 3A4 substrate : 0.434
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MEDICINAL CHEMISTRY
QED : 0.446
SAscore : 3.355
Fsp : 0.3
MCE-18 : 0
NPscore : 1.922
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.006
H-HT : 0.331
DILI : 0.022
AMES Toxicity : 0.02
Rat Oral Acute Toxicity : 0.749
FDAMDD : 0.747
Skin Sensitization : 0.956
Carcinogencity : 0.748
Eye Corrosion : 0.987
Eye Irritation : 0.986
Respiratory Toxicity : 0.969
Bioconcentration Factor : 1.344
IGC50 : 3.642
LC50FM : 4.768
LC50DM : 4.517
NR-AR : 0.012
NR-AR-LBD: 0.101
NR-AhR : 0.029
NR-Aromatase : 0.151
NR-ER : 0.103
NR-ER-LBD : 0.354
NR-PPAR-gamma : 0.04
SR-ARE : 0.562
SR-ATAD5 : 0.019
SR-HSE : 0.709
SR-MMP : 0.021
SR-p53 : 0.288
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 4
EXCRETION
CL : 7.501
t1/2 : 0.896
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