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Details of : Dotriacontanol
Canonical Smiles : Cccccccccccccccccccccccccccccccco
Inchi Key : Qoehnlsdmadwef-Uhfffaoysa-N
IUPAC : Dotriacontan-1-Ol
Pubchem ID : 96117
Smiles : CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 466.51
Volume : 570.818
Density : 0.817
nHA : 1
nHD : 1
nRot : 30
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 20.23
logS : -7.729
logP: 13.446
logD7.4 : 4.751
ABSORPTION
Caco-2 Permeability : -5.491
MDCK Permeability : 0.00000161627
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.005
F20% : 0.021
F30% : 1
DISTRIBUTION
PPB : 1.00492
VD : 5.077
BBB Penetration : 0.001
Fu : 0.00706062
METABOLISM
CYP 1A2 inhibitor : 0.028
CYP 1A2 substrate : 0.115
CYP 2C19 inhibitor : 0.089
CYP 2C19 substrate : 0.042
CYP 2C9 inhibitor : 0.011
CYP 2C9 substrate : 0.979
CYP 2D6 inhibitor : 0.039
CYP 2D6 substrate : 0.008
CYP 3A4 inhibitor : 0.109
CYP 3A4 substrate : 0.007
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MEDICINAL CHEMISTRY
QED : 0.104
SAscore : 1.522
Fsp : 1
MCE-18 : 0
NPscore : 0.227
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.68
H-HT : 0.004
DILI : 0.275
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.005
FDAMDD : 0.022
Skin Sensitization : 0.984
Carcinogencity : 0.013
Eye Corrosion : 0.997
Eye Irritation : 0.913
Respiratory Toxicity : 0.229
Bioconcentration Factor : 0.857
IGC50 : 7.017
LC50FM : 4.617
LC50DM : 6.368
NR-AR : 0.006
NR-AR-LBD: 0.001
NR-AhR : 0.008
NR-Aromatase : 0.09
NR-ER : 0.356
NR-ER-LBD : 0.258
NR-PPAR-gamma : 0.142
SR-ARE : 0.298
SR-ATAD5 : 0.001
SR-HSE : 0.633
SR-MMP : 0.01
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 : 4.73
t1/2 : 0.007
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