Canonical Smiles : CCCCCCCCCCCCCCCCCCCCCC
Inchi Key : HOWGUJZVBDQJKV-UHFFFAOYSA-N
IUPAC : docosane
Pubchem ID : 12405
Smiles : CCCCCCCCCCCCCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 310.36
Volume : 389.068
Density : 0.798
nHA : 0
nHD : 0
nRot : 19
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 0
logS : -7.548
logP: 10.82
logD7.4 : 4.914
ABSORPTION
Caco-2 Permeability : -5.105
MDCK Permeability : 0.00000541312
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.003
F20% : 0.158
F30% : 1
DISTRIBUTION
PPB : 0.985379
VD : 4.533
BBB Penetration : 0.021
Fu : 0.0117585
METABOLISM
CYP 1A2 inhibitor : 0.079
CYP 1A2 substrate : 0.156
CYP 2C19 inhibitor : 0.202
CYP 2C19 substrate : 0.06
CYP 2C9 inhibitor : 0.044
CYP 2C9 substrate : 0.964
CYP 2D6 inhibitor : 0.178
CYP 2D6 substrate : 0.031
CYP 3A4 inhibitor : 0.168
CYP 3A4 substrate : 0.024
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MEDICINAL CHEMISTRY
QED : 0.209
SAscore : 1.059
Fsp : 1
MCE-18 : 0
NPscore : 0.111
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 : 0.353
H-HT : 0.005
DILI : 0.374
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.022
FDAMDD : 0.037
Skin Sensitization : 0.968
Carcinogencity : 0.023
Eye Corrosion : 0.996
Eye Irritation : 0.93
Respiratory Toxicity : 0.351
Bioconcentration Factor : 1.516
IGC50 : 6.224
LC50FM : 6.034
LC50DM : 6.138
NR-AR : 0.033
NR-AR-LBD: 0.002
NR-AhR : 0.009
NR-Aromatase : 0.083
NR-ER : 0.359
NR-ER-LBD : 0.142
NR-PPAR-gamma : 0.064
SR-ARE : 0.217
SR-ATAD5 : 0.005
SR-HSE : 0.226
SR-MMP : 0.023
SR-p53 : 0.007
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 : 4.464
t1/2 : 0.022
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