Canonical Smiles : COC1=C(C(=C2C(=C1)OC3=CC4=C(C=C3C2=O)OCO4)OC)OC
Inchi Key : JTQKHIKTOPNBSL-UHFFFAOYSA-N
IUPAC : 7,8,9-trimethoxy-[1,3]dioxolo[4,5-b]xanthen-10-one
Pubchem ID : 71436344
Smiles : COC1=C(C(=C2C(=C1)OC3=CC4=C(C=C3C2=O)OCO4)OC)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 330.07
Volume : 311.439
Density : 1.06
nHA : 7
nHD : 0
nRot : 3
nRing : 4
Max Ring : 17
nHet: 7
fChar : 0
nRig : 21
Flexibility : 0.143
Stereo Centers : 0
TPSA : 76.36
logS : -4.393
logP: 2.736
logD7.4 : 2.776
ABSORPTION
Caco-2 Permeability : -4.689
MDCK Permeability : 0.0000557766
Pgp-inhibitor : 0.94
Pgp-substrate : 0.001
HIA : 0.002
F20% : 0.002
F30% : 0.006
DISTRIBUTION
PPB : 0.774404
VD : 0.902
BBB Penetration : 0.247
Fu : 0.169234
METABOLISM
CYP 1A2 inhibitor : 0.685
CYP 1A2 substrate : 0.967
CYP 2C19 inhibitor : 0.883
CYP 2C19 substrate : 0.822
CYP 2C9 inhibitor : 0.654
CYP 2C9 substrate : 0.919
CYP 2D6 inhibitor : 0.44
CYP 2D6 substrate : 0.902
CYP 3A4 inhibitor : 0.851
CYP 3A4 substrate : 0.457
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MEDICINAL CHEMISTRY
QED : 0.683
SAscore : 2.429
Fsp : 0.235
MCE-18 : 46.095
NPscore : 0.998
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.159
H-HT : 0.132
DILI : 0.874
AMES Toxicity : 0.601
Rat Oral Acute Toxicity : 0.107
FDAMDD : 0.209
Skin Sensitization : 0.512
Carcinogencity : 0.884
Eye Corrosion : 0.009
Eye Irritation : 0.46
Respiratory Toxicity : 0.475
Bioconcentration Factor : 2.696
IGC50 : 3.984
LC50FM : 4.603
LC50DM : 6.511
NR-AR : 0.017
NR-AR-LBD: 0.103
NR-AhR : 0.967
NR-Aromatase : 0.704
NR-ER : 0.109
NR-ER-LBD : 0.175
NR-PPAR-gamma : 0.025
SR-ARE : 0.819
SR-ATAD5 : 0.9
SR-HSE : 0.23
SR-MMP : 0.684
SR-p53 : 0.956
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 5.854
t1/2 : 0.268
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