Canonical Smiles : CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O
Inchi Key : DFNXNCCYQRPZMD-ZDOVWLMSSA-N
IUPAC : 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Pubchem ID : 10167806
Smiles : CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 610.15
Volume : 552.318
Density : 1.105
nHA : 16
nHD : 10
nRot : 6
nRing : 5
Max Ring : 10
nHet: 16
fChar : 0
nRig : 30
Flexibility : 0.2
Stereo Centers : 10
TPSA : 269.43
logS : -3.908
logP: -0.647
logD7.4 : 0.591
ABSORPTION
Caco-2 Permeability : -6.349
MDCK Permeability : 0.0000427565
Pgp-inhibitor : 0.002
Pgp-substrate : 0.966
HIA : 0.932
F20% : 0.39
F30% : 0.999
DISTRIBUTION
PPB : 0.833417
VD : 0.749
BBB Penetration : 0.13
Fu : 0.200791
METABOLISM
CYP 1A2 inhibitor : 0.013
CYP 1A2 substrate : 0.024
CYP 2C19 inhibitor : 0.009
CYP 2C19 substrate : 0.05
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.176
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.154
CYP 3A4 inhibitor : 0.017
CYP 3A4 substrate : 0.005
|
|
MEDICINAL CHEMISTRY
QED : 0.14
SAscore : 4.777
Fsp : 0.444
MCE-18 : 122.949
NPscore : 2.238
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.01
H-HT : 0.131
DILI : 0.982
AMES Toxicity : 0.789
Rat Oral Acute Toxicity : 0.061
FDAMDD : 0.007
Skin Sensitization : 0.032
Carcinogencity : 0.067
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.015
Bioconcentration Factor : 0.921
IGC50 : 3.889
LC50FM : 4.986
LC50DM : 5.339
NR-AR : 0.15
NR-AR-LBD: 0.623
NR-AhR : 0.819
NR-Aromatase : 0.925
NR-ER : 0.218
NR-ER-LBD : 0.127
NR-PPAR-gamma : 0.943
SR-ARE : 0.118
SR-ATAD5 : 0.644
SR-HSE : 0.257
SR-MMP : 0.729
SR-p53 : 0.748
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 8
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 1.45
t1/2 : 0.59
|