Canonical Smiles : CCCCCCCCCCCCCCCCCCCCCCC
Inchi Key : FIGVVZUWCLSUEI-UHFFFAOYSA-N
IUPAC : tricosane
Pubchem ID : 12534
Smiles : CCCCCCCCCCCCCCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 324.38
Volume : 406.364
Density : 0.798
nHA : 0
nHD : 0
nRot : 20
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 0
logS : -7.621
logP: 11.214
logD7.4 : 4.96
ABSORPTION
Caco-2 Permeability : -5.135
MDCK Permeability : 0.00000504082
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.003
F20% : 0.139
F30% : 1
DISTRIBUTION
PPB : 0.987492
VD : 4.646
BBB Penetration : 0.016
Fu : 0.0110997
METABOLISM
CYP 1A2 inhibitor : 0.068
CYP 1A2 substrate : 0.151
CYP 2C19 inhibitor : 0.175
CYP 2C19 substrate : 0.059
CYP 2C9 inhibitor : 0.038
CYP 2C9 substrate : 0.966
CYP 2D6 inhibitor : 0.145
CYP 2D6 substrate : 0.028
CYP 3A4 inhibitor : 0.163
CYP 3A4 substrate : 0.022
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MEDICINAL CHEMISTRY
QED : 0.196
SAscore : 1.059
Fsp : 1
MCE-18 : 0
NPscore : 0.106
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 : 0.381
H-HT : 0.005
DILI : 0.391
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.02
FDAMDD : 0.038
Skin Sensitization : 0.97
Carcinogencity : 0.022
Eye Corrosion : 0.996
Eye Irritation : 0.929
Respiratory Toxicity : 0.322
Bioconcentration Factor : 1.453
IGC50 : 6.322
LC50FM : 5.941
LC50DM : 6.207
NR-AR : 0.03
NR-AR-LBD: 0.002
NR-AhR : 0.009
NR-Aromatase : 0.083
NR-ER : 0.358
NR-ER-LBD : 0.153
NR-PPAR-gamma : 0.063
SR-ARE : 0.236
SR-ATAD5 : 0.005
SR-HSE : 0.233
SR-MMP : 0.02
SR-p53 : 0.006
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 : 4.442
t1/2 : 0.019
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