Canonical Smiles : CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
Inchi Key : IKGXIBQEEMLURG-NVPNHPEKSA-N
IUPAC : 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Pubchem ID : 5280805
Smiles : CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
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 : -3.928
logP: -0.763
logD7.4 : 0.695
ABSORPTION
Caco-2 Permeability : -6.336
MDCK Permeability : 0.0000297358
Pgp-inhibitor : 0.002
Pgp-substrate : 0.978
HIA : 0.925
F20% : 0.234
F30% : 0.999
DISTRIBUTION
PPB : 0.838114
VD : 0.754
BBB Penetration : 0.111
Fu : 0.208656
METABOLISM
CYP 1A2 inhibitor : 0.013
CYP 1A2 substrate : 0.026
CYP 2C19 inhibitor : 0.011
CYP 2C19 substrate : 0.05
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.246
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.155
CYP 3A4 inhibitor : 0.013
CYP 3A4 substrate : 0.003
|
|
MEDICINAL CHEMISTRY
QED : 0.14
SAscore : 4.783
Fsp : 0.444
MCE-18 : 122.949
NPscore : 2.015
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 : 0.017
H-HT : 0.092
DILI : 0.982
AMES Toxicity : 0.805
Rat Oral Acute Toxicity : 0.05
FDAMDD : 0.014
Skin Sensitization : 0.036
Carcinogencity : 0.064
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.015
Bioconcentration Factor : 0.938
IGC50 : 3.968
LC50FM : 4.92
LC50DM : 5.517
NR-AR : 0.264
NR-AR-LBD: 0.636
NR-AhR : 0.835
NR-Aromatase : 0.914
NR-ER : 0.209
NR-ER-LBD : 0.127
NR-PPAR-gamma : 0.953
SR-ARE : 0.125
SR-ATAD5 : 0.586
SR-HSE : 0.405
SR-MMP : 0.763
SR-p53 : 0.74
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 : 1.349
t1/2 : 0.524
|