Canonical Smiles : CC(CC1CC(C(=O)O1)(CO)O)(C2COC3=C(O2)C4=C(C=C3)C=CC(=O)O4)O
Inchi Key : GOTGCQAKGMYEPD-UHFFFAOYSA-N
IUPAC : 2-[2-hydroxy-1-[4-hydroxy-4-(hydroxymethyl)-5-oxooxolan-2-yl]propan-2-yl]-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
Pubchem ID : 10023398
Smiles : CC(O)(CC1CC(O)(CO)C(=O)O1)C1COc2ccc3ccc(=O)oc3c2O1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 392.11
Volume : 366.248
Density : 1.071
nHA : 9
nHD : 3
nRot : 4
nRing : 4
Max Ring : 14
nHet: 9
fChar : 0
nRig : 23
Flexibility : 0.174
Stereo Centers : 4
TPSA : 135.66
logS : -2.688
logP: 0.671
logD7.4 : 0.245
ABSORPTION
Caco-2 Permeability : -5.335
MDCK Permeability : 0.0000415548
Pgp-inhibitor : 0.402
Pgp-substrate : 0.007
HIA : 0.022
F20% : 0.399
F30% : 0.962
DISTRIBUTION
PPB : 0.787398
VD : 0.81
BBB Penetration : 0.158
Fu : 0.155148
METABOLISM
CYP 1A2 inhibitor : 0.083
CYP 1A2 substrate : 0.489
CYP 2C19 inhibitor : 0.029
CYP 2C19 substrate : 0.531
CYP 2C9 inhibitor : 0.048
CYP 2C9 substrate : 0.272
CYP 2D6 inhibitor : 0.101
CYP 2D6 substrate : 0.389
CYP 3A4 inhibitor : 0.11
CYP 3A4 substrate : 0.306
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MEDICINAL CHEMISTRY
QED : 0.489
SAscore : 4.608
Fsp : 0.474
MCE-18 : 87.286
NPscore : 2.299
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.023
H-HT : 0.799
DILI : 0.967
AMES Toxicity : 0.025
Rat Oral Acute Toxicity : 0.28
FDAMDD : 0.307
Skin Sensitization : 0.066
Carcinogencity : 0.884
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.003
Bioconcentration Factor : 0.581
IGC50 : 2.314
LC50FM : 2.694
LC50DM : 4
NR-AR : 0.52
NR-AR-LBD: 0.564
NR-AhR : 0.27
NR-Aromatase : 0.747
NR-ER : 0.186
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.946
SR-ARE : 0.57
SR-ATAD5 : 0.681
SR-HSE : 0.083
SR-MMP : 0.687
SR-p53 : 0.932
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.454
t1/2 : 0.404
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