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Details of : 11-Methyl-1-triacontanol
Canonical Smiles : CCCCCCCCCCCCCCCCCCCC(C)CCCCCCCCCCO
Inchi Key : FAOFXWYVVUEEKX-UHFFFAOYSA-N
IUPAC : 11-methyltriacontan-1-ol
Pubchem ID : 123882018
Smiles : CCCCCCCCCCCCCCCCCCCC(C)CCCCCCCCCCO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 452.5
Volume : 553.522
Density : 0.817
nHA : 1
nHD : 1
nRot : 28
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 1
TPSA : 20.23
logS : -7.663
logP: 12.779
logD7.4 : 5.06
ABSORPTION
Caco-2 Permeability : -5.298
MDCK Permeability : 0.00000309377
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.004
F20% : 0.041
F30% : 0.999
DISTRIBUTION
PPB : 1.00103
VD : 4.566
BBB Penetration : 0.002
Fu : 0.00774357
METABOLISM
CYP 1A2 inhibitor : 0.038
CYP 1A2 substrate : 0.123
CYP 2C19 inhibitor : 0.099
CYP 2C19 substrate : 0.045
CYP 2C9 inhibitor : 0.02
CYP 2C9 substrate : 0.972
CYP 2D6 inhibitor : 0.034
CYP 2D6 substrate : 0.008
CYP 3A4 inhibitor : 0.124
CYP 3A4 substrate : 0.011
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MEDICINAL CHEMISTRY
QED : 0.117
SAscore : 2.34
Fsp : 1
MCE-18 : 1
NPscore : 0.463
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 : 0.535
H-HT : 0.006
DILI : 0.219
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.005
FDAMDD : 0.02
Skin Sensitization : 0.982
Carcinogencity : 0.013
Eye Corrosion : 0.996
Eye Irritation : 0.91
Respiratory Toxicity : 0.21
Bioconcentration Factor : 1.04
IGC50 : 6.737
LC50FM : 4.276
LC50DM : 6.29
NR-AR : 0.006
NR-AR-LBD: 0.001
NR-AhR : 0.005
NR-Aromatase : 0.096
NR-ER : 0.353
NR-ER-LBD : 0.215
NR-PPAR-gamma : 0.064
SR-ARE : 0.287
SR-ATAD5 : 0.001
SR-HSE : 0.578
SR-MMP : 0.015
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 4.917
t1/2 : 0.009
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