Canonical Smiles : CC(=CCC=C(C)C=C)C
Inchi Key : IHPKGUQCSIINRJ-NTMALXAHSA-N
IUPAC : (3Z)-3,7-dimethylocta-1,3,6-triene
Pubchem ID : 5320250
Smiles : CC(=CCC=C(C)C=C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 136.13
Volume : 173.607
Density : 0.784
nHA : 0
nHD : 0
nRot : 3
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 3
Flexibility : 1
Stereo Centers : 0
TPSA : 0
logS : -4.044
logP: 4.41
logD7.4 : 3.372
ABSORPTION
Caco-2 Permeability : -4.434
MDCK Permeability : 0.0000216414
Pgp-inhibitor : 0.023
Pgp-substrate : 0.004
HIA : 0.005
F20% : 0.051
F30% : 0.075
DISTRIBUTION
PPB : 0.872616
VD : 4.122
BBB Penetration : 0.9
Fu : 0.126672
METABOLISM
CYP 1A2 inhibitor : 0.738
CYP 1A2 substrate : 0.488
CYP 2C19 inhibitor : 0.273
CYP 2C19 substrate : 0.888
CYP 2C9 inhibitor : 0.055
CYP 2C9 substrate : 0.825
CYP 2D6 inhibitor : 0.133
CYP 2D6 substrate : 0.81
CYP 3A4 inhibitor : 0.052
CYP 3A4 substrate : 0.275
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MEDICINAL CHEMISTRY
QED : 0.411
SAscore : 3.239
Fsp : 0.4
MCE-18 : 0
NPscore : 2.779
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 : 0.02
H-HT : 0.948
DILI : 0.029
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.043
FDAMDD : 0.368
Skin Sensitization : 0.951
Carcinogencity : 0.736
Eye Corrosion : 0.977
Eye Irritation : 0.99
Respiratory Toxicity : 0.889
Bioconcentration Factor : 2.231
IGC50 : 3.183
LC50FM : 4.847
LC50DM : 5.179
NR-AR : 0.007
NR-AR-LBD: 0.005
NR-AhR : 0.008
NR-Aromatase : 0.01
NR-ER : 0.055
NR-ER-LBD : 0.071
NR-PPAR-gamma : 0.012
SR-ARE : 0.529
SR-ATAD5 : 0.011
SR-HSE : 0.678
SR-MMP : 0.051
SR-p53 : 0.151
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 14.171
t1/2 : 0.678
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