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Details of : 10-Ketotetracosyl arachidate
Canonical Smiles : C(CCCCCCCCCCCCCCCCCCC)(=O)OCCCCCCCCCC(CCCCCCCCCCCCCC)=O
Inchi Key : SPEMBMFYCUIOAT-UHFFFAOYSA-N
IUPAC :
Pubchem ID :
Smiles : CCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCC(=O)CCCCCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 662.66
Volume : 790.678
Density : 0.838
nHA : 3
nHD : 0
nRot : 42
nRing : 0
Max Ring : 0
nHet: 3
fChar : 0
nRig : 2
Flexibility : 21
Stereo Centers : 0
TPSA : 43.37
logS : -8.029
logP: 15.982
logD7.4 : 5.795
ABSORPTION
Caco-2 Permeability : -5.53
MDCK Permeability : 0.000000978946
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.005
F20% : 0.932
F30% : 1
DISTRIBUTION
PPB : 1.01682
VD : 4.003
BBB Penetration : 0
Fu : 0.00342012
METABOLISM
CYP 1A2 inhibitor : 0.01
CYP 1A2 substrate : 0.094
CYP 2C19 inhibitor : 0.06
CYP 2C19 substrate : 0.033
CYP 2C9 inhibitor : 0.006
CYP 2C9 substrate : 0.984
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.005
CYP 3A4 inhibitor : 0.111
CYP 3A4 substrate : 0.005
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MEDICINAL CHEMISTRY
QED : 0.048
SAscore : 2.252
Fsp : 0.955
MCE-18 : 0
NPscore : 0.195
Lipinski Rule : Rejected
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.798
H-HT : 0.014
DILI : 0.335
AMES Toxicity : 0.003
Rat Oral Acute Toxicity : 0.004
FDAMDD : 0.018
Skin Sensitization : 0.983
Carcinogencity : 0.011
Eye Corrosion : 0.468
Eye Irritation : 0.898
Respiratory Toxicity : 0.743
Bioconcentration Factor : -0.011
IGC50 : 7.53
LC50FM : 3
LC50DM : 6.475
NR-AR : 0.011
NR-AR-LBD: 0.002
NR-AhR : 0.011
NR-Aromatase : 0.019
NR-ER : 0.373
NR-ER-LBD : 0.14
NR-PPAR-gamma : 0.074
SR-ARE : 0.204
SR-ATAD5 : 0.001
SR-HSE : 0.341
SR-MMP : 0
SR-p53 : 0
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 4.834
t1/2 : 0.012
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