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Details of : Decyl -2- ethyl hexyl sulphurate
Canonical Smiles : S(OCCCCCCCCCCCC)(OCCCCCC)(=O)=O
Inchi Key : VICMBPOUMPMMJK-UHFFFAOYSA-N
IUPAC :
Pubchem ID :
Smiles : CCCCCCCCCCCCOS(=O)(=O)OCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 350.25
Volume : 373.554
Density : 0.938
nHA : 4
nHD : 0
nRot : 18
nRing : 0
Max Ring : 0
nHet: 5
fChar : 0
nRig : 2
Flexibility : 9
Stereo Centers : 0
TPSA : 52.6
logS : -6.971
logP: 6.914
logD7.4 : 4.571
ABSORPTION
Caco-2 Permeability : -4.865
MDCK Permeability : 0.0000150665
Pgp-inhibitor : 0.034
Pgp-substrate : 0
HIA : 0.001
F20% : 0.504
F30% : 0.931
DISTRIBUTION
PPB : 0.984301
VD : 1.282
BBB Penetration : 0.049
Fu : 0.0110804
METABOLISM
CYP 1A2 inhibitor : 0.079
CYP 1A2 substrate : 0.411
CYP 2C19 inhibitor : 0.124
CYP 2C19 substrate : 0.385
CYP 2C9 inhibitor : 0.124
CYP 2C9 substrate : 0.779
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.024
CYP 3A4 inhibitor : 0.04
CYP 3A4 substrate : 0.03
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MEDICINAL CHEMISTRY
QED : 0.295
SAscore : 2.155
Fsp : 1
MCE-18 : 0
NPscore : 0.251
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 3
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.435
H-HT : 0.836
DILI : 0.92
AMES Toxicity : 0.894
Rat Oral Acute Toxicity : 0.089
FDAMDD : 0.487
Skin Sensitization : 0.973
Carcinogencity : 0.834
Eye Corrosion : 0.992
Eye Irritation : 0.971
Respiratory Toxicity : 0.977
Bioconcentration Factor : 1.793
IGC50 : 5.606
LC50FM : 7.713
LC50DM : 4.885
NR-AR : 0.002
NR-AR-LBD: 0.002
NR-AhR : 0.035
NR-Aromatase : 0.013
NR-ER : 0.366
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.979
SR-ARE : 0.455
SR-ATAD5 : 0.002
SR-HSE : 0.089
SR-MMP : 0.224
SR-p53 : 0.011
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 0
EXCRETION
CL : 5.352
t1/2 : 0.019
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