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Details of : Octacosanoic Acid
Canonical Smiles : Cccccccccccccccccccccccccccc(=O)O
Inchi Key : Utopwmolskoltq-Uhfffaoysa-N
IUPAC : Octacosanoic Acid
Pubchem ID : 10470
Smiles : CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 424.43
Volume : 507.788
Density : 0.836
nHA : 2
nHD : 1
nRot : 26
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 26
Stereo Centers : 0
TPSA : 37.3
logS : -7.06
logP: 11.535
logD7.4 : 4.083
ABSORPTION
Caco-2 Permeability : -5.254
MDCK Permeability : 0.0000055592
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.006
F20% : 0.16
F30% : 1
DISTRIBUTION
PPB : 0.994205
VD : 2.271
BBB Penetration : 0.003
Fu : 0.00529236
METABOLISM
CYP 1A2 inhibitor : 0.058
CYP 1A2 substrate : 0.136
CYP 2C19 inhibitor : 0.141
CYP 2C19 substrate : 0.048
CYP 2C9 inhibitor : 0.027
CYP 2C9 substrate : 0.997
CYP 2D6 inhibitor : 0.042
CYP 2D6 substrate : 0.018
CYP 3A4 inhibitor : 0.074
CYP 3A4 substrate : 0.005
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MEDICINAL CHEMISTRY
QED : 0.14
SAscore : 1.69
Fsp : 0.964
MCE-18 : 0
NPscore : 0.231
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.309
H-HT : 0.012
DILI : 0.103
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.008
FDAMDD : 0.012
Skin Sensitization : 0.967
Carcinogencity : 0.023
Eye Corrosion : 0.968
Eye Irritation : 0.912
Respiratory Toxicity : 0.717
Bioconcentration Factor : 1.196
IGC50 : 6.352
LC50FM : 3.809
LC50DM : 5.767
NR-AR : 0.065
NR-AR-LBD: 0.002
NR-AhR : 0.01
NR-Aromatase : 0.103
NR-ER : 0.354
NR-ER-LBD : 0.014
NR-PPAR-gamma : 0.944
SR-ARE : 0.324
SR-ATAD5 : 0.001
SR-HSE : 0.611
SR-MMP : 0.069
SR-p53 : 0.013
Acute/Aquatic Toxicity Rule : 0
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 : 2.885
t1/2 : 0.112
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