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Details of : nhentricontane
Canonical Smiles : CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Inchi Key : IUJAMGNYPWYUPM-UHFFFAOYSA-N
IUPAC : hentriacontane
Pubchem ID : 12410
Smiles : CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 436.5
Volume : 544.732
Density : 0.801
nHA : 0
nHD : 0
nRot : 28
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 0
logS : -8.158
logP: 14.357
logD7.4 : 5.325
ABSORPTION
Caco-2 Permeability : -5.479
MDCK Permeability : 0.00000201762
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.004
F20% : 0.047
F30% : 1
DISTRIBUTION
PPB : 1.02388
VD : 5.678
BBB Penetration : 0.002
Fu : 0.00609661
METABOLISM
CYP 1A2 inhibitor : 0.025
CYP 1A2 substrate : 0.115
CYP 2C19 inhibitor : 0.093
CYP 2C19 substrate : 0.05
CYP 2C9 inhibitor : 0.01
CYP 2C9 substrate : 0.98
CYP 2D6 inhibitor : 0.024
CYP 2D6 substrate : 0.011
CYP 3A4 inhibitor : 0.114
CYP 3A4 substrate : 0.009
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MEDICINAL CHEMISTRY
QED : 0.107
SAscore : 1.105
Fsp : 1
MCE-18 : 0
NPscore : 0.079
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 : 0.52
H-HT : 0.003
DILI : 0.495
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.01
FDAMDD : 0.053
Skin Sensitization : 0.983
Carcinogencity : 0.012
Eye Corrosion : 0.997
Eye Irritation : 0.923
Respiratory Toxicity : 0.145
Bioconcentration Factor : 0.885
IGC50 : 7.101
LC50FM : 5.063
LC50DM : 6.45
NR-AR : 0.013
NR-AR-LBD: 0.001
NR-AhR : 0.007
NR-Aromatase : 0.063
NR-ER : 0.35
NR-ER-LBD : 0.23
NR-PPAR-gamma : 0.046
SR-ARE : 0.25
SR-ATAD5 : 0.003
SR-HSE : 0.265
SR-MMP : 0.005
SR-p53 : 0.002
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 : 4.209
t1/2 : 0.004
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