Canonical Smiles : C1C(C(Oc2=Cc(=Cc(=C21)O)O)C3=Cc(=C(C=C3)O)O)O
Inchi Key : Pftawblqpzvemu-Ukrrqhhqsa-N
IUPAC : (2R,3R)-2-(3,4-Dihydroxyphenyl)-3,4-Dihydro-2H-Chromene-3,5,7-Triol
Pubchem ID : 72276
Smiles : Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 290.08
Volume : 279.249
Density : 1.039
nHA : 6
nHD : 5
nRot : 1
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 17
Flexibility : 0.059
Stereo Centers : 2
TPSA : 110.38
logS : -2.99
logP: 1.142
logD7.4 : 1.618
ABSORPTION
Caco-2 Permeability : -5.971
MDCK Permeability : 0.00000427248
Pgp-inhibitor : 0.007
Pgp-substrate : 0.002
HIA : 0.096
F20% : 0.99
F30% : 0.999
DISTRIBUTION
PPB : 0.920645
VD : 0.661
BBB Penetration : 0.025
Fu : 0.0887059
METABOLISM
CYP 1A2 inhibitor : 0.219
CYP 1A2 substrate : 0.295
CYP 2C19 inhibitor : 0.037
CYP 2C19 substrate : 0.056
CYP 2C9 inhibitor : 0.218
CYP 2C9 substrate : 0.838
CYP 2D6 inhibitor : 0.173
CYP 2D6 substrate : 0.41
CYP 3A4 inhibitor : 0.315
CYP 3A4 substrate : 0.215
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MEDICINAL CHEMISTRY
QED : 0.51
SAscore : 3.344
Fsp : 0.2
MCE-18 : 60
NPscore : 2.304
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.022
H-HT : 0.071
DILI : 0.109
AMES Toxicity : 0.522
Rat Oral Acute Toxicity : 0.467
FDAMDD : 0.082
Skin Sensitization : 0.945
Carcinogencity : 0.09
Eye Corrosion : 0.003
Eye Irritation : 0.903
Respiratory Toxicity : 0.107
Bioconcentration Factor : 0.939
IGC50 : 4.346
LC50FM : 4.568
LC50DM : 5.228
NR-AR : 0.009
NR-AR-LBD: 0.138
NR-AhR : 0.851
NR-Aromatase : 0.679
NR-ER : 0.689
NR-ER-LBD : 0.901
NR-PPAR-gamma : 0.615
SR-ARE : 0.433
SR-ATAD5 : 0.022
SR-HSE : 0.853
SR-MMP : 0.879
SR-p53 : 0.437
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 9
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 17.911
t1/2 : 0.853
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