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Details of : 9-Pentacosene
Canonical Smiles : Cccccccccccccccc=Ccccccccc
Inchi Key : Yjtcmkzgfbokqs-Htxnqapbsa-N
IUPAC : (E)-Pentacos-9-Ene
Pubchem ID : 6430704
Smiles : CCCCCCCCC=CCCCCCCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 350.39
Volume : 438.32
Density : 0.799
nHA : 0
nHD : 0
nRot : 21
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 1
Flexibility : 21
Stereo Centers : 0
TPSA : 0
logS : -7.633
logP: 11.494
logD7.4 : 5.236
ABSORPTION
Caco-2 Permeability : -5.066
MDCK Permeability : 0.000005116
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.08
F30% : 0.989
DISTRIBUTION
PPB : 1.0045
VD : 5.32
BBB Penetration : 0.016
Fu : 0.0125054
METABOLISM
CYP 1A2 inhibitor : 0.075
CYP 1A2 substrate : 0.144
CYP 2C19 inhibitor : 0.176
CYP 2C19 substrate : 0.053
CYP 2C9 inhibitor : 0.048
CYP 2C9 substrate : 0.97
CYP 2D6 inhibitor : 0.108
CYP 2D6 substrate : 0.043
CYP 3A4 inhibitor : 0.191
CYP 3A4 substrate : 0.018
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MEDICINAL CHEMISTRY
QED : 0.143
SAscore : 1.675
Fsp : 0.92
MCE-18 : 0
NPscore : 0.516
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 : 0.226
H-HT : 0.003
DILI : 0.09
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.012
FDAMDD : 0.04
Skin Sensitization : 0.978
Carcinogencity : 0.029
Eye Corrosion : 0.996
Eye Irritation : 0.93
Respiratory Toxicity : 0.071
Bioconcentration Factor : 1.502
IGC50 : 6.235
LC50FM : 5.353
LC50DM : 6.254
NR-AR : 0.036
NR-AR-LBD: 0.002
NR-AhR : 0.008
NR-Aromatase : 0.176
NR-ER : 0.342
NR-ER-LBD : 0.083
NR-PPAR-gamma : 0.083
SR-ARE : 0.252
SR-ATAD5 : 0.003
SR-HSE : 0.51
SR-MMP : 0.123
SR-p53 : 0.014
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 : 4.468
t1/2 : 0.018
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