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Details of : 24-Ketopentacosyl-γ-hydroxypentanoate
Canonical Smiles : O=C(CCCCCCCCCCCCCCCCCCCCCCCOC(CCC(C)O)=O)C
Inchi Key : VWSPZCRFNBQMAX-UHFFFAOYSA-N
IUPAC :
Pubchem ID :
Smiles : CC(=O)CCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCC(C)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 482.43
Volume : 557.324
Density : 0.866
nHA : 4
nHD : 1
nRot : 28
nRing : 0
Max Ring : 0
nHet: 4
fChar : 0
nRig : 2
Flexibility : 14
Stereo Centers : 1
TPSA : 63.6
logS : -6.026
logP: 8.935
logD7.4 : 4.394
ABSORPTION
Caco-2 Permeability : -5.133
MDCK Permeability : 0.00000846814
Pgp-inhibitor : 0
Pgp-substrate : 0.109
HIA : 0.01
F20% : 1
F30% : 1
DISTRIBUTION
PPB : 0.963004
VD : 1.286
BBB Penetration : 0.015
Fu : 0.0119511
METABOLISM
CYP 1A2 inhibitor : 0.071
CYP 1A2 substrate : 0.155
CYP 2C19 inhibitor : 0.127
CYP 2C19 substrate : 0.046
CYP 2C9 inhibitor : 0.06
CYP 2C9 substrate : 0.976
CYP 2D6 inhibitor : 0.087
CYP 2D6 substrate : 0.043
CYP 3A4 inhibitor : 0.232
CYP 3A4 substrate : 0.027
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MEDICINAL CHEMISTRY
QED : 0.094
SAscore : 2.74
Fsp : 0.933
MCE-18 : 3
NPscore : 0.405
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 : 0.489
H-HT : 0.014
DILI : 0.19
AMES Toxicity : 0.003
Rat Oral Acute Toxicity : 0.003
FDAMDD : 0.018
Skin Sensitization : 0.964
Carcinogencity : 0.034
Eye Corrosion : 0.356
Eye Irritation : 0.818
Respiratory Toxicity : 0.61
Bioconcentration Factor : 1.004
IGC50 : 6.02
LC50FM : 3.668
LC50DM : 5.359
NR-AR : 0.105
NR-AR-LBD: 0.002
NR-AhR : 0.009
NR-Aromatase : 0.075
NR-ER : 0.396
NR-ER-LBD : 0.016
NR-PPAR-gamma : 0.277
SR-ARE : 0.285
SR-ATAD5 : 0.002
SR-HSE : 0.651
SR-MMP : 0.01
SR-p53 : 0.009
Acute/Aquatic Toxicity Rule : 2
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 : 5.088
t1/2 : 0.193
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