Canonical Smiles : CC(C)CCCC(C)CCCC(C)CCCC(=CCO)C
Inchi Key : BOTWFXYSPFMFNR-PYDDKJGSSA-N
IUPAC : (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol
Pubchem ID : 5280435
Smiles : CC(=CCO)CCCC(C)CCCC(C)CCCC(C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 296.31
Volume : 360.63
Density : 0.822
nHA : 1
nHD : 1
nRot : 13
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 1
Flexibility : 13
Stereo Centers : 2
TPSA : 20.23
logS : -6.641
logP: 7.764
logD7.4 : 5.599
ABSORPTION
Caco-2 Permeability : -4.338
MDCK Permeability : 0.0000106587
Pgp-inhibitor : 0.034
Pgp-substrate : 0.001
HIA : 0.002
F20% : 0.687
F30% : 0.357
DISTRIBUTION
PPB : 0.976409
VD : 3.722
BBB Penetration : 0.227
Fu : 0.0240023
METABOLISM
CYP 1A2 inhibitor : 0.401
CYP 1A2 substrate : 0.18
CYP 2C19 inhibitor : 0.314
CYP 2C19 substrate : 0.11
CYP 2C9 inhibitor : 0.464
CYP 2C9 substrate : 0.951
CYP 2D6 inhibitor : 0.053
CYP 2D6 substrate : 0.038
CYP 3A4 inhibitor : 0.164
CYP 3A4 substrate : 0.119
|
|
MEDICINAL CHEMISTRY
QED : 0.392
SAscore : 3.291
Fsp : 0.9
MCE-18 : 4
NPscore : 1.532
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.013
H-HT : 0.098
DILI : 0.051
AMES Toxicity : 0.002
Rat Oral Acute Toxicity : 0.008
FDAMDD : 0.026
Skin Sensitization : 0.96
Carcinogencity : 0.106
Eye Corrosion : 0.837
Eye Irritation : 0.951
Respiratory Toxicity : 0.059
Bioconcentration Factor : 2.868
IGC50 : 4.969
LC50FM : 5.465
LC50DM : 5.218
NR-AR : 0.008
NR-AR-LBD: 0.002
NR-AhR : 0.004
NR-Aromatase : 0.01
NR-ER : 0.128
NR-ER-LBD : 0.23
NR-PPAR-gamma : 0.006
SR-ARE : 0.055
SR-ATAD5 : 0.001
SR-HSE : 0.702
SR-MMP : 0.315
SR-p53 : 0.003
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 : 8.161
t1/2 : 0.073
|