Canonical Smiles : Cc=Cc#Cc#Cc=Ccoc(=O)C
Inchi Key : Umclgrsxawvdfb-Scpmjemwsa-N
IUPAC : [(2E,8E)-Deca-2,8-Dien-4,6-Diynyl] Acetate
Pubchem ID : 13845788
Smiles : CC=CC#CC#CC=CCOC(C)=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 188.08
Volume : 215.234
Density : 0.874
nHA : 2
nHD : 0
nRot : 3
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 5
Flexibility : 0.6
Stereo Centers : 0
TPSA : 26.3
logS : -2.656
logP: 2.882
logD7.4 : 2.394
ABSORPTION
Caco-2 Permeability : -4.194
MDCK Permeability : 0.0000497063
Pgp-inhibitor : 0.01
Pgp-substrate : 0
HIA : 0.069
F20% : 0.474
F30% : 0.819
DISTRIBUTION
PPB : 0.992606
VD : 1.213
BBB Penetration : 0.013
Fu : 0.0276257
METABOLISM
CYP 1A2 inhibitor : 0.985
CYP 1A2 substrate : 0.151
CYP 2C19 inhibitor : 0.96
CYP 2C19 substrate : 0.567
CYP 2C9 inhibitor : 0.941
CYP 2C9 substrate : 0.545
CYP 2D6 inhibitor : 0.904
CYP 2D6 substrate : 0.158
CYP 3A4 inhibitor : 0.893
CYP 3A4 substrate : 0.363
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MEDICINAL CHEMISTRY
QED : 0.487
SAscore : 3.737
Fsp : 0.25
MCE-18 : 0
NPscore : 2.602
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.013
H-HT : 0.962
DILI : 0.979
AMES Toxicity : 0.945
Rat Oral Acute Toxicity : 0.953
FDAMDD : 0.58
Skin Sensitization : 0.978
Carcinogencity : 0.846
Eye Corrosion : 0.95
Eye Irritation : 0.985
Respiratory Toxicity : 0.953
Bioconcentration Factor : 1.087
IGC50 : 5.056
LC50FM : 6.936
LC50DM : 6.099
NR-AR : 0.003
NR-AR-LBD: 0.026
NR-AhR : 0.096
NR-Aromatase : 0.823
NR-ER : 0.04
NR-ER-LBD : 0.213
NR-PPAR-gamma : 0.063
SR-ARE : 0.938
SR-ATAD5 : 0.317
SR-HSE : 0.648
SR-MMP : 0.014
SR-p53 : 0.955
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 3
FAF-Drugs4 Rule : 3
EXCRETION
CL : 4.928
t1/2 : 0.709
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