Canonical Smiles : C1=CC(=CC=C1C2C(C(C3=C(O2)C(=C(C=C3)O)O)O)O)O
Inchi Key : JSZRJOLRIBESNT-UHFFFAOYSA-N
IUPAC : 2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,7,8-tetrol
Pubchem ID : 5317352
Smiles : C1=CC(=CC=C1C2C(C(C3=C(O2)C(=C(C=C3)O)O)O)O)O
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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 : 3
TPSA : 110.38
logS : -3.12
logP: 0.341
logD7.4 : 0.821
ABSORPTION
Caco-2 Permeability : -5.758
MDCK Permeability : 0.0000045767
Pgp-inhibitor : 0.002
Pgp-substrate : 0.001
HIA : 0.164
F20% : 0.302
F30% : 0.329
DISTRIBUTION
PPB : 0.925549
VD : 0.705
BBB Penetration : 0.042
Fu : 0.141589
METABOLISM
CYP 1A2 inhibitor : 0.061
CYP 1A2 substrate : 0.088
CYP 2C19 inhibitor : 0.042
CYP 2C19 substrate : 0.098
CYP 2C9 inhibitor : 0.053
CYP 2C9 substrate : 0.909
CYP 2D6 inhibitor : 0.066
CYP 2D6 substrate : 0.378
CYP 3A4 inhibitor : 0.045
CYP 3A4 substrate : 0.236
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MEDICINAL CHEMISTRY
QED : 0.507
SAscore : 3.505
Fsp : 0.2
MCE-18 : 60
NPscore : 2.165
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 2
TOXICOLOGY
hERG Blockers : 0.032
H-HT : 0.028
DILI : 0.109
AMES Toxicity : 0.261
Rat Oral Acute Toxicity : 0.613
FDAMDD : 0.024
Skin Sensitization : 0.866
Carcinogencity : 0.356
Eye Corrosion : 0.003
Eye Irritation : 0.107
Respiratory Toxicity : 0.037
Bioconcentration Factor : 0.913
IGC50 : 4.075
LC50FM : 4.06
LC50DM : 5.56
NR-AR : 0.011
NR-AR-LBD: 0.208
NR-AhR : 0.831
NR-Aromatase : 0.696
NR-ER : 0.296
NR-ER-LBD : 0.676
NR-PPAR-gamma : 0.769
SR-ARE : 0.412
SR-ATAD5 : 0.062
SR-HSE : 0.872
SR-MMP : 0.788
SR-p53 : 0.493
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 : 9.691
t1/2 : 0.778
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