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Details of : 32-Methyltetratriacontan-8-ol
Canonical Smiles : CCCCCCCC(CCCCCCCCCCCCCCCCCCCCCCCC(C)CC)O
Inchi Key : BABVRDSPAFLGCN-UHFFFAOYSA-N
IUPAC : 32-methyltetratriacontan-8-ol
Pubchem ID : 71345026
Smiles : CCCCCCCC(O)CCCCCCCCCCCCCCCCCCCCCCCC(C)CC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 508.56
Volume : 622.706
Density : 0.817
nHA : 1
nHD : 1
nRot : 31
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 2
TPSA : 20.23
logS : -7.831
logP: 14.03
logD7.4 : 5.556
ABSORPTION
Caco-2 Permeability : -5.347
MDCK Permeability : 0.00000269139
Pgp-inhibitor : 0
Pgp-substrate : 0.004
HIA : 0.004
F20% : 0.099
F30% : 0.999
DISTRIBUTION
PPB : 1.01703
VD : 3.766
BBB Penetration : 0.001
Fu : 0.00593176
METABOLISM
CYP 1A2 inhibitor : 0.027
CYP 1A2 substrate : 0.118
CYP 2C19 inhibitor : 0.081
CYP 2C19 substrate : 0.05
CYP 2C9 inhibitor : 0.013
CYP 2C9 substrate : 0.97
CYP 2D6 inhibitor : 0.02
CYP 2D6 substrate : 0.008
CYP 3A4 inhibitor : 0.117
CYP 3A4 substrate : 0.009
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MEDICINAL CHEMISTRY
QED : 0.092
SAscore : 2.751
Fsp : 1
MCE-18 : 2
NPscore : 0.524
Lipinski Rule : Rejected
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.515
H-HT : 0.005
DILI : 0.077
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.002
FDAMDD : 0.084
Skin Sensitization : 0.984
Carcinogencity : 0.009
Eye Corrosion : 0.996
Eye Irritation : 0.915
Respiratory Toxicity : 0.115
Bioconcentration Factor : 0.801
IGC50 : 7.018
LC50FM : 3.234
LC50DM : 6.463
NR-AR : 0.011
NR-AR-LBD: 0.001
NR-AhR : 0.001
NR-Aromatase : 0.068
NR-ER : 0.344
NR-ER-LBD : 0.155
NR-PPAR-gamma : 0.074
SR-ARE : 0.287
SR-ATAD5 : 0
SR-HSE : 0.256
SR-MMP : 0.018
SR-p53 : 0.004
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 : 4.925
t1/2 : 0.005
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