Canonical Smiles : CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O)O
Inchi Key : JYXSWDCPHRTYGU-RVCYDTIBSA-N
IUPAC : 5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Pubchem ID : 21606527
Smiles : CC1OC(Oc2cc(O)c3c(=O)c(OC4OC(CO)C(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 594.16
Volume : 543.527
Density : 1.093
nHA : 15
nHD : 9
nRot : 6
nRing : 5
Max Ring : 10
nHet: 15
fChar : 0
nRig : 30
Flexibility : 0.2
Stereo Centers : 10
TPSA : 249.2
logS : -4.082
logP: -0.578
logD7.4 : 0.964
ABSORPTION
Caco-2 Permeability : -6.285
MDCK Permeability : 0.0000806799
Pgp-inhibitor : 0.001
Pgp-substrate : 0.986
HIA : 0.844
F20% : 0.023
F30% : 0.998
DISTRIBUTION
PPB : 0.752365
VD : 0.661
BBB Penetration : 0.249
Fu : 0.169592
METABOLISM
CYP 1A2 inhibitor : 0.018
CYP 1A2 substrate : 0.023
CYP 2C19 inhibitor : 0.006
CYP 2C19 substrate : 0.065
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.421
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.163
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.006
|
|
MEDICINAL CHEMISTRY
QED : 0.154
SAscore : 4.653
Fsp : 0.444
MCE-18 : 119.436
NPscore : 1.873
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.013
H-HT : 0.049
DILI : 0.981
AMES Toxicity : 0.718
Rat Oral Acute Toxicity : 0.036
FDAMDD : 0.005
Skin Sensitization : 0.012
Carcinogencity : 0.73
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.012
Bioconcentration Factor : 0.843
IGC50 : 3.911
LC50FM : 4.772
LC50DM : 5.331
NR-AR : 0.367
NR-AR-LBD: 0.487
NR-AhR : 0.772
NR-Aromatase : 0.939
NR-ER : 0.157
NR-ER-LBD : 0.036
NR-PPAR-gamma : 0.932
SR-ARE : 0.185
SR-ATAD5 : 0.411
SR-HSE : 0.041
SR-MMP : 0.41
SR-p53 : 0.757
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.376
t1/2 : 0.309
|