Canonical Smiles : CC(=CCCC(=CCOC=O)C)C
Inchi Key : FQMZVFJYMPNUCT-YRNVUSSQSA-N
IUPAC : [(2E)-3,7-dimethylocta-2,6-dienyl] formate
Pubchem ID : 5282109
Smiles : CC(C)=CCCC(C)=CCOC=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 182.13
Volume : 208.483
Density : 0.874
nHA : 2
nHD : 0
nRot : 6
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 3
Flexibility : 2
Stereo Centers : 0
TPSA : 26.3
logS : -3.061
logP: 4.223
logD7.4 : 3.155
ABSORPTION
Caco-2 Permeability : -4.436
MDCK Permeability : 0.0000189085
Pgp-inhibitor : 0.001
Pgp-substrate : 0.004
HIA : 0.005
F20% : 0.848
F30% : 0.688
DISTRIBUTION
PPB : 0.830558
VD : 3.889
BBB Penetration : 0.994
Fu : 0.116502
METABOLISM
CYP 1A2 inhibitor : 0.933
CYP 1A2 substrate : 0.131
CYP 2C19 inhibitor : 0.433
CYP 2C19 substrate : 0.475
CYP 2C9 inhibitor : 0.135
CYP 2C9 substrate : 0.484
CYP 2D6 inhibitor : 0.125
CYP 2D6 substrate : 0.133
CYP 3A4 inhibitor : 0.101
CYP 3A4 substrate : 0.216
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MEDICINAL CHEMISTRY
QED : 0.358
SAscore : 2.996
Fsp : 0.545
MCE-18 : 0
NPscore : 2.619
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.008
H-HT : 0.948
DILI : 0.222
AMES Toxicity : 0.029
Rat Oral Acute Toxicity : 0.016
FDAMDD : 0.028
Skin Sensitization : 0.932
Carcinogencity : 0.711
Eye Corrosion : 0.103
Eye Irritation : 0.903
Respiratory Toxicity : 0.137
Bioconcentration Factor : 0.803
IGC50 : 1.931
LC50FM : 4.172
LC50DM : 5.827
NR-AR : 0.017
NR-AR-LBD: 0.005
NR-AhR : 0.019
NR-Aromatase : 0.009
NR-ER : 0.079
NR-ER-LBD : 0.045
NR-PPAR-gamma : 0.004
SR-ARE : 0.042
SR-ATAD5 : 0.006
SR-HSE : 0.181
SR-MMP : 0.019
SR-p53 : 0.011
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 11.086
t1/2 : 0.532
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