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Details of : 1-Heneicosanol
Canonical Smiles : CCCCCCCCCCCCCCCCCCCCCO
Inchi Key : FIPPFBHCBUDBRR-UHFFFAOYSA-N
IUPAC : henicosan-1-ol
Pubchem ID : 85014
Smiles : CCCCCCCCCCCCCCCCCCCCCO
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 312.34
Volume : 380.562
Density : 0.821
nHA : 1
nHD : 1
nRot : 19
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 20.23
logS : -6.976
logP: 9.045
logD7.4 : 4.222
ABSORPTION
Caco-2 Permeability : -4.992
MDCK Permeability : 0.00000899672
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.087
F30% : 0.998
DISTRIBUTION
PPB : 0.976338
VD : 3.517
BBB Penetration : 0.023
Fu : 0.0138981
METABOLISM
CYP 1A2 inhibitor : 0.12
CYP 1A2 substrate : 0.167
CYP 2C19 inhibitor : 0.222
CYP 2C19 substrate : 0.05
CYP 2C9 inhibitor : 0.063
CYP 2C9 substrate : 0.956
CYP 2D6 inhibitor : 0.075
CYP 2D6 substrate : 0.029
CYP 3A4 inhibitor : 0.164
CYP 3A4 substrate : 0.025
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MEDICINAL CHEMISTRY
QED : 0.246
SAscore : 1.484
Fsp : 1
MCE-18 : 0
NPscore : 0.341
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 : 0.325
H-HT : 0.008
DILI : 0.11
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.012
FDAMDD : 0.015
Skin Sensitization : 0.967
Carcinogencity : 0.029
Eye Corrosion : 0.995
Eye Irritation : 0.92
Respiratory Toxicity : 0.472
Bioconcentration Factor : 1.657
IGC50 : 5.945
LC50FM : 5.84
LC50DM : 5.49
NR-AR : 0.019
NR-AR-LBD: 0.002
NR-AhR : 0.011
NR-Aromatase : 0.17
NR-ER : 0.364
NR-ER-LBD : 0.106
NR-PPAR-gamma : 0.329
SR-ARE : 0.299
SR-ATAD5 : 0.003
SR-HSE : 0.628
SR-MMP : 0.08
SR-p53 : 0.025
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 : 5.177
t1/2 : 0.061
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