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Details of : 13-Nonacosene
Canonical Smiles : CCCCCCCCCCCCCCCC=CCCCCCCCCCCCC
Inchi Key : BXDVXJGLEVABDI-IMVLJIQESA-N
IUPAC : (E)-nonacos-13-ene
Pubchem ID : 13456537
Smiles : CCCCCCCCCCCCC=CCCCCCCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 406.45
Volume : 507.504
Density : 0.801
nHA : 0
nHD : 0
nRot : 25
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 1
Flexibility : 25
Stereo Centers : 0
TPSA : 0
logS : -7.916
logP: 13.076
logD7.4 : 5.416
ABSORPTION
Caco-2 Permeability : -5.192
MDCK Permeability : 0.00000379206
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.048
F30% : 0.996
DISTRIBUTION
PPB : 1.02319
VD : 5.811
BBB Penetration : 0.004
Fu : 0.0091368
METABOLISM
CYP 1A2 inhibitor : 0.044
CYP 1A2 substrate : 0.126
CYP 2C19 inhibitor : 0.119
CYP 2C19 substrate : 0.049
CYP 2C9 inhibitor : 0.025
CYP 2C9 substrate : 0.977
CYP 2D6 inhibitor : 0.047
CYP 2D6 substrate : 0.027
CYP 3A4 inhibitor : 0.161
CYP 3A4 substrate : 0.012
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MEDICINAL CHEMISTRY
QED : 0.104
SAscore : 1.667
Fsp : 0.931
MCE-18 : 0
NPscore : 0.445
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 : 0.271
H-HT : 0.002
DILI : 0.125
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.008
FDAMDD : 0.047
Skin Sensitization : 0.983
Carcinogencity : 0.021
Eye Corrosion : 0.996
Eye Irritation : 0.926
Respiratory Toxicity : 0.066
Bioconcentration Factor : 1.239
IGC50 : 6.625
LC50FM : 4.889
LC50DM : 6.418
NR-AR : 0.022
NR-AR-LBD: 0.002
NR-AhR : 0.008
NR-Aromatase : 0.149
NR-ER : 0.341
NR-ER-LBD : 0.123
NR-PPAR-gamma : 0.071
SR-ARE : 0.29
SR-ATAD5 : 0.002
SR-HSE : 0.529
SR-MMP : 0.062
SR-p53 : 0.007
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 : 4.287
t1/2 : 0.008
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