Canonical Smiles : C1=CC(=CC=C1C2C(C(C3=C(C=C(C=C3O2)O)O)O)O)O
Inchi Key : FSVMLWOLZHGCQX-UHFFFAOYSA-N
IUPAC : 2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol
Pubchem ID : 3286789
Smiles : Oc1ccc(C2Oc3cc(O)cc(O)c3C(O)C2O)cc1
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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 : -3.19
logP: 0.551
logD7.4 : 1.17
ABSORPTION
Caco-2 Permeability : -5.975
MDCK Permeability : 0.00000414364
Pgp-inhibitor : 0.003
Pgp-substrate : 0.002
HIA : 0.101
F20% : 0.399
F30% : 0.978
DISTRIBUTION
PPB : 0.863333
VD : 1.449
BBB Penetration : 0.078
Fu : 0.174968
METABOLISM
CYP 1A2 inhibitor : 0.063
CYP 1A2 substrate : 0.091
CYP 2C19 inhibitor : 0.056
CYP 2C19 substrate : 0.093
CYP 2C9 inhibitor : 0.09
CYP 2C9 substrate : 0.963
CYP 2D6 inhibitor : 0.242
CYP 2D6 substrate : 0.515
CYP 3A4 inhibitor : 0.078
CYP 3A4 substrate : 0.213
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MEDICINAL CHEMISTRY
QED : 0.542
SAscore : 3.496
Fsp : 0.2
MCE-18 : 60
NPscore : 2.217
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 : 0.036
H-HT : 0.043
DILI : 0.15
AMES Toxicity : 0.365
Rat Oral Acute Toxicity : 0.293
FDAMDD : 0.023
Skin Sensitization : 0.548
Carcinogencity : 0.057
Eye Corrosion : 0.003
Eye Irritation : 0.178
Respiratory Toxicity : 0.051
Bioconcentration Factor : 0.786
IGC50 : 4.047
LC50FM : 4.098
LC50DM : 5.471
NR-AR : 0.014
NR-AR-LBD: 0.202
NR-AhR : 0.879
NR-Aromatase : 0.452
NR-ER : 0.661
NR-ER-LBD : 0.885
NR-PPAR-gamma : 0.041
SR-ARE : 0.389
SR-ATAD5 : 0.045
SR-HSE : 0.779
SR-MMP : 0.871
SR-p53 : 0.557
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 10.767
t1/2 : 0.658
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