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Details of : 5-Acetoxytriacontane
Canonical Smiles : Cccccccccccccccccccccccccc(Cccc)Oc(=O)C
Inchi Key : Vnfdcrbhqwtoit-Uhfffaoysa-N
IUPAC : Triacontan-5-Yl Acetate
Pubchem ID : 91204344
Smiles : CCCCCCCCCCCCCCCCCCCCCCCCCC(CCCC)OC(C)=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 480.49
Volume : 576.972
Density : 0.833
nHA : 2
nHD : 0
nRot : 29
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 29
Stereo Centers : 1
TPSA : 26.3
logS : -7.73
logP: 12.685
logD7.4 : 5.117
ABSORPTION
Caco-2 Permeability : -5.168
MDCK Permeability : 0.0000025579
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.004
F20% : 0.558
F30% : 1
DISTRIBUTION
PPB : 0.999127
VD : 3.642
BBB Penetration : 0.002
Fu : 0.00940348
METABOLISM
CYP 1A2 inhibitor : 0.031
CYP 1A2 substrate : 0.137
CYP 2C19 inhibitor : 0.104
CYP 2C19 substrate : 0.049
CYP 2C9 inhibitor : 0.02
CYP 2C9 substrate : 0.976
CYP 2D6 inhibitor : 0.132
CYP 2D6 substrate : 0.013
CYP 3A4 inhibitor : 0.174
CYP 3A4 substrate : 0.021
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MEDICINAL CHEMISTRY
QED : 0.082
SAscore : 2.518
Fsp : 0.969
MCE-18 : 2
NPscore : 0.604
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 : 0.411
H-HT : 0.013
DILI : 0.628
AMES Toxicity : 0.002
Rat Oral Acute Toxicity : 0.001
FDAMDD : 0.048
Skin Sensitization : 0.98
Carcinogencity : 0.016
Eye Corrosion : 0.988
Eye Irritation : 0.907
Respiratory Toxicity : 0.276
Bioconcentration Factor : 0.968
IGC50 : 6.689
LC50FM : 3.117
LC50DM : 6.441
NR-AR : 0.502
NR-AR-LBD: 0.002
NR-AhR : 0.004
NR-Aromatase : 0.143
NR-ER : 0.33
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.263
SR-ARE : 0.282
SR-ATAD5 : 0.001
SR-HSE : 0.235
SR-MMP : 0.008
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 : 3.709
t1/2 : 0.013
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