Canonical Smiles : Cccccccccccccccccccccccc
Inchi Key : Poosgdoylqnask-Uhfffaoysa-N
IUPAC : Tetracosane
Pubchem ID : 12592
Smiles : CCCCCCCCCCCCCCCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 338.39
Volume : 423.66
Density : 0.799
nHA : 0
nHD : 0
nRot : 21
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 0
logS : -7.693
logP: 11.607
logD7.4 : 5.005
ABSORPTION
Caco-2 Permeability : -5.169
MDCK Permeability : 0.00000463645
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.003
F20% : 0.121
F30% : 1
DISTRIBUTION
PPB : 0.990934
VD : 4.766
BBB Penetration : 0.011
Fu : 0.0104766
METABOLISM
CYP 1A2 inhibitor : 0.059
CYP 1A2 substrate : 0.146
CYP 2C19 inhibitor : 0.151
CYP 2C19 substrate : 0.057
CYP 2C9 inhibitor : 0.032
CYP 2C9 substrate : 0.968
CYP 2D6 inhibitor : 0.115
CYP 2D6 substrate : 0.025
CYP 3A4 inhibitor : 0.157
CYP 3A4 substrate : 0.019
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MEDICINAL CHEMISTRY
QED : 0.183
SAscore : 1.061
Fsp : 1
MCE-18 : 0
NPscore : 0.102
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.409
H-HT : 0.005
DILI : 0.407
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.018
FDAMDD : 0.04
Skin Sensitization : 0.972
Carcinogencity : 0.02
Eye Corrosion : 0.996
Eye Irritation : 0.928
Respiratory Toxicity : 0.293
Bioconcentration Factor : 1.388
IGC50 : 6.419
LC50FM : 5.838
LC50DM : 6.265
NR-AR : 0.027
NR-AR-LBD: 0.002
NR-AhR : 0.009
NR-Aromatase : 0.082
NR-ER : 0.357
NR-ER-LBD : 0.164
NR-PPAR-gamma : 0.062
SR-ARE : 0.251
SR-ATAD5 : 0.005
SR-HSE : 0.239
SR-MMP : 0.016
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 : 4.412
t1/2 : 0.015
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