Canonical Smiles : CC=CC#CC#CC=CC(=O)OC
Inchi Key : GXPDZHWFJLUFGY-SCPMJEMWSA-N
IUPAC : methyl (2E,8E)-deca-2,8-dien-4,6-diynoate
Pubchem ID : 5319573
Smiles : CC=CC#CC#CC=CC(=O)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 174.07
Volume : 197.938
Density : 0.879
nHA : 2
nHD : 0
nRot : 2
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 5
Flexibility : 0.4
Stereo Centers : 0
TPSA : 26.3
logS : -2.862
logP: 2.854
logD7.4 : 2.522
ABSORPTION
Caco-2 Permeability : -4.214
MDCK Permeability : 0.0000268219
Pgp-inhibitor : 0.007
Pgp-substrate : 0
HIA : 0.249
F20% : 0.836
F30% : 0.987
DISTRIBUTION
PPB : 0.997639
VD : 1.08
BBB Penetration : 0.014
Fu : 0.0232103
METABOLISM
CYP 1A2 inhibitor : 0.981
CYP 1A2 substrate : 0.688
CYP 2C19 inhibitor : 0.968
CYP 2C19 substrate : 0.781
CYP 2C9 inhibitor : 0.937
CYP 2C9 substrate : 0.566
CYP 2D6 inhibitor : 0.889
CYP 2D6 substrate : 0.141
CYP 3A4 inhibitor : 0.892
CYP 3A4 substrate : 0.351
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MEDICINAL CHEMISTRY
QED : 0.34
SAscore : 3.747
Fsp : 0.182
MCE-18 : 0
NPscore : 2.329
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 : 0.01
H-HT : 0.972
DILI : 0.981
AMES Toxicity : 0.814
Rat Oral Acute Toxicity : 0.923
FDAMDD : 0.704
Skin Sensitization : 0.974
Carcinogencity : 0.73
Eye Corrosion : 0.936
Eye Irritation : 0.931
Respiratory Toxicity : 0.951
Bioconcentration Factor : 1
IGC50 : 5.018
LC50FM : 6.725
LC50DM : 6.147
NR-AR : 0.006
NR-AR-LBD: 0.633
NR-AhR : 0.066
NR-Aromatase : 0.866
NR-ER : 0.052
NR-ER-LBD : 0.58
NR-PPAR-gamma : 0.849
SR-ARE : 0.962
SR-ATAD5 : 0.815
SR-HSE : 0.726
SR-MMP : 0.046
SR-p53 : 0.966
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 3
FAF-Drugs4 Rule : 4
EXCRETION
CL : 7.58
t1/2 : 0.695
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