Canonical Smiles : CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O)O
Inchi Key : CMAUMDKYDZZLTH-LZIXYWLMSA-N
IUPAC : 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Pubchem ID : 44258427
Smiles : CC1OC(OCC2OC(Oc3cc4oc(-c5ccc(O)cc5)cc(=O)c4c(O)c3O)C(O)C(O)C2O)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 : -3.176
logP: -0.465
logD7.4 : 0.644
ABSORPTION
Caco-2 Permeability : -6.336
MDCK Permeability : 0.0000462932
Pgp-inhibitor : 0.001
Pgp-substrate : 0.979
HIA : 0.952
F20% : 0.45
F30% : 1
DISTRIBUTION
PPB : 0.78706
VD : 0.642
BBB Penetration : 0.132
Fu : 0.16629
METABOLISM
CYP 1A2 inhibitor : 0.008
CYP 1A2 substrate : 0.029
CYP 2C19 inhibitor : 0.009
CYP 2C19 substrate : 0.059
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.251
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.154
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.005
|
|
MEDICINAL CHEMISTRY
QED : 0.149
SAscore : 4.715
Fsp : 0.444
MCE-18 : 119.436
NPscore : 1.906
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 2
TOXICOLOGY
hERG Blockers : 0.058
H-HT : 0.048
DILI : 0.964
AMES Toxicity : 0.645
Rat Oral Acute Toxicity : 0.043
FDAMDD : 0.004
Skin Sensitization : 0.043
Carcinogencity : 0.55
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.018
Bioconcentration Factor : 0.937
IGC50 : 3.947
LC50FM : 4.507
LC50DM : 5.898
NR-AR : 0.027
NR-AR-LBD: 0.556
NR-AhR : 0.873
NR-Aromatase : 0.93
NR-ER : 0.2
NR-ER-LBD : 0.061
NR-PPAR-gamma : 0.967
SR-ARE : 0.437
SR-ATAD5 : 0.765
SR-HSE : 0.782
SR-MMP : 0.838
SR-p53 : 0.864
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 9
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 1.138
t1/2 : 0.361
|