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Details of : n-TriacontanylAcetate
Canonical Smiles : C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)CC(=O)[O-]
Inchi Key : ICAIHSUWWZJGHD-UHFFFAOYSA-M
IUPAC :
Pubchem ID :
Smiles : CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 480.49
Volume : 576.972
Density : 0.833
nHA : 2
nHD : 1
nRot : 30
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 30
Stereo Centers : 0
TPSA : 37.3
logS : -7.333
logP: 13.095
logD7.4 : 4.295
ABSORPTION
Caco-2 Permeability : -5.297
MDCK Permeability : 0.00000266984
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.006
F20% : 0.097
F30% : 1
DISTRIBUTION
PPB : 1.01122
VD : 2.969
BBB Penetration : 0.001
Fu : 0.00398035
METABOLISM
CYP 1A2 inhibitor : 0.036
CYP 1A2 substrate : 0.119
CYP 2C19 inhibitor : 0.099
CYP 2C19 substrate : 0.045
CYP 2C9 inhibitor : 0.014
CYP 2C9 substrate : 0.998
CYP 2D6 inhibitor : 0.034
CYP 2D6 substrate : 0.012
CYP 3A4 inhibitor : 0.068
CYP 3A4 substrate : 0.003
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MEDICINAL CHEMISTRY
QED : 0.104
SAscore : 1.729
Fsp : 0.969
MCE-18 : 0
NPscore : 0.204
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 : 0.449
H-HT : 0.009
DILI : 0.145
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.005
FDAMDD : 0.012
Skin Sensitization : 0.975
Carcinogencity : 0.017
Eye Corrosion : 0.967
Eye Irritation : 0.908
Respiratory Toxicity : 0.586
Bioconcentration Factor : 0.914
IGC50 : 6.746
LC50FM : 3.468
LC50DM : 6.091
NR-AR : 0.038
NR-AR-LBD: 0.001
NR-AhR : 0.008
NR-Aromatase : 0.087
NR-ER : 0.349
NR-ER-LBD : 0.026
NR-PPAR-gamma : 0.901
SR-ARE : 0.28
SR-ATAD5 : 0.001
SR-HSE : 0.636
SR-MMP : 0.035
SR-p53 : 0.006
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 : 2.884
t1/2 : 0.056
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