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Details of : 9-Hentriacontene
Canonical Smiles : CCCCCCCCCCCCCCCCCCCCCC=CCCCCCCCC
Inchi Key : LYSGEHYFDZAOAX-HTXNQAPBSA-N
IUPAC : (E)-hentriacont-9-ene
Pubchem ID : 6430700
Smiles : CCCCCCCCCCCCCCCCCCCCCC=CCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 434.49
Volume : 542.096
Density : 0.802
nHA : 0
nHD : 0
nRot : 27
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 1
Flexibility : 27
Stereo Centers : 0
TPSA : 0
logS : -8.051
logP: 13.865
logD7.4 : 5.506
ABSORPTION
Caco-2 Permeability : -5.268
MDCK Permeability : 0.00000317373
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.038
F30% : 0.998
DISTRIBUTION
PPB : 1.03489
VD : 6.067
BBB Penetration : 0.002
Fu : 0.00790225
METABOLISM
CYP 1A2 inhibitor : 0.035
CYP 1A2 substrate : 0.118
CYP 2C19 inhibitor : 0.106
CYP 2C19 substrate : 0.047
CYP 2C9 inhibitor : 0.019
CYP 2C9 substrate : 0.98
CYP 2D6 inhibitor : 0.03
CYP 2D6 substrate : 0.021
CYP 3A4 inhibitor : 0.147
CYP 3A4 substrate : 0.009
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MEDICINAL CHEMISTRY
QED : 0.089
SAscore : 1.672
Fsp : 0.935
MCE-18 : 0
NPscore : 0.416
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 : 0.295
H-HT : 0.002
DILI : 0.143
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.007
FDAMDD : 0.052
Skin Sensitization : 0.985
Carcinogencity : 0.018
Eye Corrosion : 0.997
Eye Irritation : 0.925
Respiratory Toxicity : 0.065
Bioconcentration Factor : 1.103
IGC50 : 6.82
LC50FM : 4.665
LC50DM : 6.439
NR-AR : 0.017
NR-AR-LBD: 0.002
NR-AhR : 0.008
NR-Aromatase : 0.128
NR-ER : 0.339
NR-ER-LBD : 0.142
NR-PPAR-gamma : 0.065
SR-ARE : 0.289
SR-ATAD5 : 0.002
SR-HSE : 0.532
SR-MMP : 0.043
SR-p53 : 0.005
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 : 4.22
t1/2 : 0.005
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