Canonical Smiles : C1=CC(=C(C=C1C2C(C(C3=C(O2)C(=C(C=C3)O)O)O)O)O)O
Inchi Key : JEUXGAUBSWADEA-MRVWCRGKSA-N
IUPAC : (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,7,8-tetrol
Pubchem ID : 169996
Smiles : C1=CC(=C(C=C1C2C(C(C3=C(O2)C(=C(C=C3)O)O)O)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 306.07
Volume : 288.04
Density : 1.063
nHA : 7
nHD : 6
nRot : 1
nRing : 3
Max Ring : 10
nHet: 7
fChar : 0
nRig : 17
Flexibility : 0.059
Stereo Centers : 3
TPSA : 130.61
logS : -3.106
logP: -0.185
logD7.4 : 0.317
ABSORPTION
Caco-2 Permeability : -6.08
MDCK Permeability : 0.00000413883
Pgp-inhibitor : 0.002
Pgp-substrate : 0.001
HIA : 0.438
F20% : 0.703
F30% : 0.952
DISTRIBUTION
PPB : 0.930844
VD : 0.516
BBB Penetration : 0.03
Fu : 0.120891
METABOLISM
CYP 1A2 inhibitor : 0.057
CYP 1A2 substrate : 0.096
CYP 2C19 inhibitor : 0.024
CYP 2C19 substrate : 0.059
CYP 2C9 inhibitor : 0.062
CYP 2C9 substrate : 0.63
CYP 2D6 inhibitor : 0.03
CYP 2D6 substrate : 0.242
CYP 3A4 inhibitor : 0.056
CYP 3A4 substrate : 0.141
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MEDICINAL CHEMISTRY
QED : 0.434
SAscore : 3.655
Fsp : 0.2
MCE-18 : 63.333
NPscore : 2.194
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 : 0.03
H-HT : 0.037
DILI : 0.251
AMES Toxicity : 0.559
Rat Oral Acute Toxicity : 0.477
FDAMDD : 0.031
Skin Sensitization : 0.929
Carcinogencity : 0.153
Eye Corrosion : 0.003
Eye Irritation : 0.564
Respiratory Toxicity : 0.082
Bioconcentration Factor : 1.051
IGC50 : 4.089
LC50FM : 4.33
LC50DM : 5.699
NR-AR : 0.01
NR-AR-LBD: 0.256
NR-AhR : 0.814
NR-Aromatase : 0.746
NR-ER : 0.275
NR-ER-LBD : 0.666
NR-PPAR-gamma : 0.898
SR-ARE : 0.405
SR-ATAD5 : 0.049
SR-HSE : 0.896
SR-MMP : 0.816
SR-p53 : 0.399
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 : 12.9
t1/2 : 0.834
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