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Details of : Methyl-2,5,6- trihydroxynaphtalene carbonate
Canonical Smiles : CC1=C2C=CC(=C(C2=C3C(=C1O)OC(=O)O3)O)O
Inchi Key : JSGMLXFZIQQSSB-UHFFFAOYSA-N
IUPAC : 4,8,9-trihydroxy-5-methylbenzo[g][1,3]benzodioxol-2-one
Pubchem ID : 129848278
Smiles : CC1=C2C=CC(=C(C2=C3C(=C1O)OC(=O)O3)O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 248.03
Volume : 227.362
Density : 1.091
nHA : 6
nHD : 3
nRot : 0
nRing : 3
Max Ring : 13
nHet: 6
fChar : 0
nRig : 16
Flexibility : 0
Stereo Centers : 0
TPSA : 104.04
logS : -2.976
logP: 2.68
logD7.4 : 1.716
ABSORPTION
Caco-2 Permeability : -4.965
MDCK Permeability : 0.0000130594
Pgp-inhibitor : 0.002
Pgp-substrate : 0.078
HIA : 0.023
F20% : 0.117
F30% : 0.999
DISTRIBUTION
PPB : 0.948095
VD : 0.666
BBB Penetration : 0.019
Fu : 0.124748
METABOLISM
CYP 1A2 inhibitor : 0.964
CYP 1A2 substrate : 0.845
CYP 2C19 inhibitor : 0.03
CYP 2C19 substrate : 0.034
CYP 2C9 inhibitor : 0.087
CYP 2C9 substrate : 0.081
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.17
CYP 3A4 inhibitor : 0.123
CYP 3A4 substrate : 0.05
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MEDICINAL CHEMISTRY
QED : 0.525
SAscore : 3.145
Fsp : 0.083
MCE-18 : 18
NPscore : 1.162
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 2
TOXICOLOGY
hERG Blockers : 0.005
H-HT : 0.924
DILI : 0.99
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.424
FDAMDD : 0.433
Skin Sensitization : 0.901
Carcinogencity : 0.694
Eye Corrosion : 0.004
Eye Irritation : 0.901
Respiratory Toxicity : 0.116
Bioconcentration Factor : 0.728
IGC50 : 3.953
LC50FM : 4.236
LC50DM : 5.349
NR-AR : 0.924
NR-AR-LBD: 0.607
NR-AhR : 0.637
NR-Aromatase : 0.1
NR-ER : 0.812
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.03
SR-ARE : 0.426
SR-ATAD5 : 0.004
SR-HSE : 0.002
SR-MMP : 0.627
SR-p53 : 0.235
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 4
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 6
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 13.713
t1/2 : 0.784
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