Canonical Smiles : CCCCCCCCCCCCCCCCCCCC
Inchi Key : CBFCDTFDPHXCNY-UHFFFAOYSA-N
IUPAC : icosane
Pubchem ID : 8222
Smiles : CCCCCCCCCCCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 282.33
Volume : 354.476
Density : 0.796
nHA : 0
nHD : 0
nRot : 17
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 0
logS : -7.402
logP: 10.033
logD7.4 : 4.823
ABSORPTION
Caco-2 Permeability : -4.98
MDCK Permeability : 0.00000621181
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.002
F20% : 0.205
F30% : 0.999
DISTRIBUTION
PPB : 0.983996
VD : 4.304
BBB Penetration : 0.037
Fu : 0.0131928
METABOLISM
CYP 1A2 inhibitor : 0.115
CYP 1A2 substrate : 0.167
CYP 2C19 inhibitor : 0.256
CYP 2C19 substrate : 0.063
CYP 2C9 inhibitor : 0.06
CYP 2C9 substrate : 0.959
CYP 2D6 inhibitor : 0.241
CYP 2D6 substrate : 0.039
CYP 3A4 inhibitor : 0.178
CYP 3A4 substrate : 0.03
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MEDICINAL CHEMISTRY
QED : 0.237
SAscore : 1.063
Fsp : 1
MCE-18 : 0
NPscore : 0.122
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 : 0.3
H-HT : 0.006
DILI : 0.334
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.025
FDAMDD : 0.035
Skin Sensitization : 0.963
Carcinogencity : 0.027
Eye Corrosion : 0.995
Eye Irritation : 0.932
Respiratory Toxicity : 0.412
Bioconcentration Factor : 1.705
IGC50 : 6.029
LC50FM : 6.196
LC50DM : 5.976
NR-AR : 0.04
NR-AR-LBD: 0.002
NR-AhR : 0.009
NR-Aromatase : 0.076
NR-ER : 0.36
NR-ER-LBD : 0.122
NR-PPAR-gamma : 0.069
SR-ARE : 0.169
SR-ATAD5 : 0.006
SR-HSE : 0.212
SR-MMP : 0.033
SR-p53 : 0.008
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 : 4.47
t1/2 : 0.033
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