Canonical Smiles : Cccccccccccccccccccccc=O
Inchi Key : Ulcxrafxrztnro-Uhfffaoysa-N
IUPAC : Docosanal
Pubchem ID : 3017068
Smiles : CCCCCCCCCCCCCCCCCCCCCC=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 324.34
Volume : 395.222
Density : 0.821
nHA : 1
nHD : 0
nRot : 20
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 1
Flexibility : 20
Stereo Centers : 0
TPSA : 17.07
logS : -6.829
logP: 9.188
logD7.4 : 4.321
ABSORPTION
Caco-2 Permeability : -5.112
MDCK Permeability : 0.00000731775
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.003
F20% : 0.886
F30% : 1
DISTRIBUTION
PPB : 0.982389
VD : 4.158
BBB Penetration : 0.075
Fu : 0.0107422
METABOLISM
CYP 1A2 inhibitor : 0.09
CYP 1A2 substrate : 0.164
CYP 2C19 inhibitor : 0.224
CYP 2C19 substrate : 0.052
CYP 2C9 inhibitor : 0.059
CYP 2C9 substrate : 0.96
CYP 2D6 inhibitor : 0.499
CYP 2D6 substrate : 0.059
CYP 3A4 inhibitor : 0.198
CYP 3A4 substrate : 0.024
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MEDICINAL CHEMISTRY
QED : 0.164
SAscore : 1.764
Fsp : 0.955
MCE-18 : 0
NPscore : 0.603
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.527
H-HT : 0.007
DILI : 0.259
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.012
FDAMDD : 0.039
Skin Sensitization : 0.983
Carcinogencity : 0.055
Eye Corrosion : 0.995
Eye Irritation : 0.931
Respiratory Toxicity : 0.961
Bioconcentration Factor : 1.662
IGC50 : 6.011
LC50FM : 5.609
LC50DM : 5.908
NR-AR : 0.026
NR-AR-LBD: 0.002
NR-AhR : 0.021
NR-Aromatase : 0.145
NR-ER : 0.502
NR-ER-LBD : 0.042
NR-PPAR-gamma : 0.377
SR-ARE : 0.268
SR-ATAD5 : 0.009
SR-HSE : 0.616
SR-MMP : 0.041
SR-p53 : 0.041
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.833
t1/2 : 0.052
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