Canonical Smiles : CC(=CCCC(=CCO)C)C
Inchi Key : GLZPCOQZEFWAFX-JXMROGBWSA-N
IUPAC : (2E)-3,7-dimethylocta-2,6-dien-1-ol
Pubchem ID : 637566
Smiles : CC(C)=CCCC(C)=CCO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 154.14
Volume : 185.034
Density : 0.833
nHA : 1
nHD : 1
nRot : 4
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 2
Flexibility : 2
Stereo Centers : 0
TPSA : 20.23
logS : -2.718
logP: 3.606
logD7.4 : 2.719
ABSORPTION
Caco-2 Permeability : -4.299
MDCK Permeability : 0.0000141248
Pgp-inhibitor : 0.013
Pgp-substrate : 0.004
HIA : 0.004
F20% : 0.958
F30% : 0.985
DISTRIBUTION
PPB : 0.888649
VD : 3.402
BBB Penetration : 0.945
Fu : 0.0983576
METABOLISM
CYP 1A2 inhibitor : 0.579
CYP 1A2 substrate : 0.189
CYP 2C19 inhibitor : 0.063
CYP 2C19 substrate : 0.445
CYP 2C9 inhibitor : 0.028
CYP 2C9 substrate : 0.75
CYP 2D6 inhibitor : 0.014
CYP 2D6 substrate : 0.12
CYP 3A4 inhibitor : 0.023
CYP 3A4 substrate : 0.204
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MEDICINAL CHEMISTRY
QED : 0.617
SAscore : 2.681
Fsp : 0.6
MCE-18 : 0
NPscore : 2.905
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 : 0.014
H-HT : 0.928
DILI : 0.039
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.012
FDAMDD : 0.023
Skin Sensitization : 0.934
Carcinogencity : 0.539
Eye Corrosion : 0.569
Eye Irritation : 0.988
Respiratory Toxicity : 0.023
Bioconcentration Factor : 0.939
IGC50 : 1.797
LC50FM : 3.762
LC50DM : 5.066
NR-AR : 0.007
NR-AR-LBD: 0.003
NR-AhR : 0.014
NR-Aromatase : 0.009
NR-ER : 0.068
NR-ER-LBD : 0.015
NR-PPAR-gamma : 0.003
SR-ARE : 0.034
SR-ATAD5 : 0.004
SR-HSE : 0.514
SR-MMP : 0.049
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 12.604
t1/2 : 0.737
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