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Details of : 9-Heptacosene
Canonical Smiles : Cccccccccccccccccc=Ccccccccc
Inchi Key : Wwhbgrqnriorrz-Htxnqapbsa-N
IUPAC : (E)-Heptacos-9-Ene
Pubchem ID : 6430701
Smiles : CCCCCCCCC=CCCCCCCCCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 378.42
Volume : 472.912
Density : 0.8
nHA : 0
nHD : 0
nRot : 23
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 1
Flexibility : 23
Stereo Centers : 0
TPSA : 0
logS : -7.778
logP: 12.287
logD7.4 : 5.326
ABSORPTION
Caco-2 Permeability : -5.129
MDCK Permeability : 0.00000447195
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.062
F30% : 0.993
DISTRIBUTION
PPB : 1.01335
VD : 5.556
BBB Penetration : 0.008
Fu : 0.0106955
METABOLISM
CYP 1A2 inhibitor : 0.056
CYP 1A2 substrate : 0.135
CYP 2C19 inhibitor : 0.136
CYP 2C19 substrate : 0.051
CYP 2C9 inhibitor : 0.035
CYP 2C9 substrate : 0.974
CYP 2D6 inhibitor : 0.072
CYP 2D6 substrate : 0.034
CYP 3A4 inhibitor : 0.175
CYP 3A4 substrate : 0.015
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MEDICINAL CHEMISTRY
QED : 0.122
SAscore : 1.667
Fsp : 0.926
MCE-18 : 0
NPscore : 0.478
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 : 0.25
H-HT : 0.002
DILI : 0.109
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.01
FDAMDD : 0.043
Skin Sensitization : 0.981
Carcinogencity : 0.025
Eye Corrosion : 0.996
Eye Irritation : 0.928
Respiratory Toxicity : 0.068
Bioconcentration Factor : 1.37
IGC50 : 6.43
LC50FM : 5.132
LC50DM : 6.367
NR-AR : 0.028
NR-AR-LBD: 0.002
NR-AhR : 0.008
NR-Aromatase : 0.164
NR-ER : 0.342
NR-ER-LBD : 0.102
NR-PPAR-gamma : 0.077
SR-ARE : 0.284
SR-ATAD5 : 0.003
SR-HSE : 0.522
SR-MMP : 0.088
SR-p53 : 0.01
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 : 4.376
t1/2 : 0.012
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