Canonical Smiles : CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)O)O)O
Inchi Key : HQNOUCSPWAGQND-GKLNBGJFSA-N
IUPAC : 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Pubchem ID : 25079965
Smiles : CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)O)O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 432.11
Volume : 404.357
Density : 1.069
nHA : 10
nHD : 6
nRot : 3
nRing : 4
Max Ring : 10
nHet: 10
fChar : 0
nRig : 24
Flexibility : 0.125
Stereo Centers : 5
TPSA : 170.05
logS : -4.038
logP: 1.438
logD7.4 : 1.915
ABSORPTION
Caco-2 Permeability : -6.043
MDCK Permeability : 0.00000912255
Pgp-inhibitor : 0.003
Pgp-substrate : 0.531
HIA : 0.351
F20% : 0.007
F30% : 0.993
DISTRIBUTION
PPB : 0.923527
VD : 0.853
BBB Penetration : 0.01
Fu : 0.0654428
METABOLISM
CYP 1A2 inhibitor : 0.099
CYP 1A2 substrate : 0.06
CYP 2C19 inhibitor : 0.022
CYP 2C19 substrate : 0.056
CYP 2C9 inhibitor : 0.047
CYP 2C9 substrate : 0.55
CYP 2D6 inhibitor : 0.149
CYP 2D6 substrate : 0.194
CYP 3A4 inhibitor : 0.06
CYP 3A4 substrate : 0.029
|
|
MEDICINAL CHEMISTRY
QED : 0.348
SAscore : 3.893
Fsp : 0.286
MCE-18 : 87.63
NPscore : 2.041
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.013
H-HT : 0.086
DILI : 0.981
AMES Toxicity : 0.799
Rat Oral Acute Toxicity : 0.076
FDAMDD : 0.02
Skin Sensitization : 0.067
Carcinogencity : 0.675
Eye Corrosion : 0.003
Eye Irritation : 0.022
Respiratory Toxicity : 0.05
Bioconcentration Factor : 0.891
IGC50 : 4.31
LC50FM : 5.254
LC50DM : 5.428
NR-AR : 0.024
NR-AR-LBD: 0.375
NR-AhR : 0.915
NR-Aromatase : 0.952
NR-ER : 0.397
NR-ER-LBD : 0.56
NR-PPAR-gamma : 0.967
SR-ARE : 0.683
SR-ATAD5 : 0.259
SR-HSE : 0.397
SR-MMP : 0.869
SR-p53 : 0.9
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.882
t1/2 : 0.556
|