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Details of : Nonatriacontane
Canonical Smiles : Ccccccccccccccccccccccccccccccccccccccc
Inchi Key : Snxoszzznfrfnz-Uhfffaoysa-N
IUPAC : Nonatriacontane
Pubchem ID : 114842
Smiles : CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 548.63
Volume : 683.1
Density : 0.803
nHA : 0
nHD : 0
nRot : 36
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 0
logS : -8.656
logP: 17.488
logD7.4 : 5.697
ABSORPTION
Caco-2 Permeability : -5.782
MDCK Permeability : 0.000000583624
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.005
F20% : 0.016
F30% : 1
DISTRIBUTION
PPB : 1.07481
VD : 6.729
BBB Penetration : 0
Fu : 0.00342892
METABOLISM
CYP 1A2 inhibitor : 0.009
CYP 1A2 substrate : 0.087
CYP 2C19 inhibitor : 0.058
CYP 2C19 substrate : 0.044
CYP 2C9 inhibitor : 0.003
CYP 2C9 substrate : 0.988
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.004
CYP 3A4 inhibitor : 0.066
CYP 3A4 substrate : 0.004
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MEDICINAL CHEMISTRY
QED : 0.068
SAscore : 1.209
Fsp : 1
MCE-18 : 0
NPscore : 0.063
Lipinski Rule : Rejected
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.585
H-HT : 0.002
DILI : 0.568
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.005
FDAMDD : 0.074
Skin Sensitization : 0.99
Carcinogencity : 0.007
Eye Corrosion : 0.998
Eye Irritation : 0.92
Respiratory Toxicity : 0.08
Bioconcentration Factor : 0.303
IGC50 : 7.88
LC50FM : 4.263
LC50DM : 6.523
NR-AR : 0.005
NR-AR-LBD: 0.001
NR-AhR : 0.004
NR-Aromatase : 0.031
NR-ER : 0.343
NR-ER-LBD : 0.268
NR-PPAR-gamma : 0.02
SR-ARE : 0.213
SR-ATAD5 : 0.002
SR-HSE : 0.272
SR-MMP : 0.001
SR-p53 : 0
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 : 3.993
t1/2 : 0.001
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