Canonical Smiles : Cc(=Cccc(C)(C=C)Oc(=O)C)C
Inchi Key : Uwkayljwkgqepm-Uhfffaoysa-N
IUPAC : 3,7-Dimethylocta-1,6-Dien-3-Yl Acetate
Pubchem ID : 8294
Smiles : C=CC(C)(CCC=C(C)C)OC(C)=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 196.15
Volume : 225.779
Density : 0.869
nHA : 2
nHD : 0
nRot : 6
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 3
Flexibility : 2
Stereo Centers : 1
TPSA : 26.3
logS : -2.927
logP: 3.295
logD7.4 : 2.792
ABSORPTION
Caco-2 Permeability : -4.462
MDCK Permeability : 0.0000255818
Pgp-inhibitor : 0.369
Pgp-substrate : 0.001
HIA : 0.007
F20% : 0.384
F30% : 0.028
DISTRIBUTION
PPB : 0.822677
VD : 1.783
BBB Penetration : 0.899
Fu : 0.204812
METABOLISM
CYP 1A2 inhibitor : 0.258
CYP 1A2 substrate : 0.161
CYP 2C19 inhibitor : 0.161
CYP 2C19 substrate : 0.842
CYP 2C9 inhibitor : 0.038
CYP 2C9 substrate : 0.196
CYP 2D6 inhibitor : 0.091
CYP 2D6 substrate : 0.113
CYP 3A4 inhibitor : 0.398
CYP 3A4 substrate : 0.314
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MEDICINAL CHEMISTRY
QED : 0.498
SAscore : 3.408
Fsp : 0.583
MCE-18 : 5
NPscore : 2.504
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.018
H-HT : 0.667
DILI : 0.093
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.011
FDAMDD : 0.02
Skin Sensitization : 0.877
Carcinogencity : 0.297
Eye Corrosion : 0.831
Eye Irritation : 0.97
Respiratory Toxicity : 0.073
Bioconcentration Factor : 1.272
IGC50 : 2.411
LC50FM : 3.987
LC50DM : 5.481
NR-AR : 0.012
NR-AR-LBD: 0.006
NR-AhR : 0.01
NR-Aromatase : 0.007
NR-ER : 0.074
NR-ER-LBD : 0.195
NR-PPAR-gamma : 0.005
SR-ARE : 0.037
SR-ATAD5 : 0.007
SR-HSE : 0.473
SR-MMP : 0.071
SR-p53 : 0.047
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.363
t1/2 : 0.507
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