Canonical Smiles : CC(=O)OCC=CC#CC#CC=CC1=CC=CO1
Inchi Key : KQELYEKOTPXIHM-NBANWCDVSA-N
IUPAC : [(2E,8E)-9-(furan-2-yl)nona-2,8-dien-4,6-diynyl] acetate
Pubchem ID : 5315531
Smiles : CC(=O)OCC=CC#CC#CC=CC1=CC=CO1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 240.08
Volume : 262.082
Density : 0.916
nHA : 3
nHD : 0
nRot : 4
nRing : 1
Max Ring : 5
nHet: 3
fChar : 0
nRig : 10
Flexibility : 0.4
Stereo Centers : 0
TPSA : 39.44
logS : -3.17
logP: 3.384
logD7.4 : 3.201
ABSORPTION
Caco-2 Permeability : -4.302
MDCK Permeability : 0.0000236138
Pgp-inhibitor : 0.13
Pgp-substrate : 0.001
HIA : 0.144
F20% : 0.495
F30% : 0.253
DISTRIBUTION
PPB : 1.00727
VD : 2.865
BBB Penetration : 0.007
Fu : 0.0203997
METABOLISM
CYP 1A2 inhibitor : 0.991
CYP 1A2 substrate : 0.089
CYP 2C19 inhibitor : 0.952
CYP 2C19 substrate : 0.152
CYP 2C9 inhibitor : 0.954
CYP 2C9 substrate : 0.493
CYP 2D6 inhibitor : 0.923
CYP 2D6 substrate : 0.19
CYP 3A4 inhibitor : 0.892
CYP 3A4 substrate : 0.327
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MEDICINAL CHEMISTRY
QED : 0.601
SAscore : 3.412
Fsp : 0.133
MCE-18 : 5
NPscore : 1.413
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.064
H-HT : 0.911
DILI : 0.983
AMES Toxicity : 0.722
Rat Oral Acute Toxicity : 0.943
FDAMDD : 0.504
Skin Sensitization : 0.966
Carcinogencity : 0.453
Eye Corrosion : 0.478
Eye Irritation : 0.97
Respiratory Toxicity : 0.929
Bioconcentration Factor : 1.262
IGC50 : 5.175
LC50FM : 7.222
LC50DM : 6.253
NR-AR : 0.004
NR-AR-LBD: 0.107
NR-AhR : 0.344
NR-Aromatase : 0.852
NR-ER : 0.108
NR-ER-LBD : 0.191
NR-PPAR-gamma : 0.213
SR-ARE : 0.962
SR-ATAD5 : 0.77
SR-HSE : 0.769
SR-MMP : 0.039
SR-p53 : 0.961
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 3
FAF-Drugs4 Rule : 4
EXCRETION
CL : 5.979
t1/2 : 0.767
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