Canonical Smiles : C1C(C(Oc2=Cc(=Cc(=C21)O)O)C3=Cc(=C(C(=C3)O)O)O)O
Inchi Key : Xmoclslcdhwdhp-Swlscskdsa-N
IUPAC : (2R,3S)-2-(3,4,5-Trihydroxyphenyl)-3,4-Dihydro-2H-Chromene-3,5,7-Triol
Pubchem ID : 65084
Smiles : Oc1cc(O)c2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2
Click here to download sdf file
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 : 2
TPSA : 130.61
logS : -2.88
logP: 0.736
logD7.4 : 0.905
ABSORPTION
Caco-2 Permeability : -6.306
MDCK Permeability : 0.00000389434
Pgp-inhibitor : 0.006
Pgp-substrate : 0.003
HIA : 0.274
F20% : 0.998
F30% : 1
DISTRIBUTION
PPB : 0.911575
VD : 0.572
BBB Penetration : 0.019
Fu : 0.0979995
METABOLISM
CYP 1A2 inhibitor : 0.095
CYP 1A2 substrate : 0.124
CYP 2C19 inhibitor : 0.02
CYP 2C19 substrate : 0.051
CYP 2C9 inhibitor : 0.174
CYP 2C9 substrate : 0.52
CYP 2D6 inhibitor : 0.037
CYP 2D6 substrate : 0.224
CYP 3A4 inhibitor : 0.142
CYP 3A4 substrate : 0.15
|
|
MEDICINAL CHEMISTRY
QED : 0.437
SAscore : 3.521
Fsp : 0.2
MCE-18 : 63.333
NPscore : 2.272
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.067
H-HT : 0.092
DILI : 0.172
AMES Toxicity : 0.437
Rat Oral Acute Toxicity : 0.187
FDAMDD : 0.17
Skin Sensitization : 0.958
Carcinogencity : 0.036
Eye Corrosion : 0.003
Eye Irritation : 0.902
Respiratory Toxicity : 0.085
Bioconcentration Factor : 0.902
IGC50 : 3.979
LC50FM : 4.181
LC50DM : 5.111
NR-AR : 0.005
NR-AR-LBD: 0.123
NR-AhR : 0.837
NR-Aromatase : 0.623
NR-ER : 0.722
NR-ER-LBD : 0.907
NR-PPAR-gamma : 0.921
SR-ARE : 0.432
SR-ATAD5 : 0.023
SR-HSE : 0.841
SR-MMP : 0.911
SR-p53 : 0.449
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 9
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 17.081
t1/2 : 0.87
|