Canonical Smiles : C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
Inchi Key : LSHVYAFMTMFKBA-TZIWHRDSSA-N
IUPAC : [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Pubchem ID : 107905
Smiles : C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 442.09
Volume : 416.38
Density : 1.062
nHA : 10
nHD : 7
nRot : 4
nRing : 4
Max Ring : 10
nHet: 10
fChar : 0
nRig : 24
Flexibility : 0.167
Stereo Centers : 2
TPSA : 177.14
logS : -3.91
logP: 2.244
logD7.4 : 1.625
ABSORPTION
Caco-2 Permeability : -6.364
MDCK Permeability : 0.00000484136
Pgp-inhibitor : 0.024
Pgp-substrate : 0
HIA : 0.767
F20% : 0.996
F30% : 1
DISTRIBUTION
PPB : 0.907293
VD : 0.47
BBB Penetration : 0.008
Fu : 0.0515867
METABOLISM
CYP 1A2 inhibitor : 0.328
CYP 1A2 substrate : 0.09
CYP 2C19 inhibitor : 0.068
CYP 2C19 substrate : 0.039
CYP 2C9 inhibitor : 0.611
CYP 2C9 substrate : 0.458
CYP 2D6 inhibitor : 0.051
CYP 2D6 substrate : 0.232
CYP 3A4 inhibitor : 0.137
CYP 3A4 substrate : 0.122
|
|
MEDICINAL CHEMISTRY
QED : 0.235
SAscore : 3.608
Fsp : 0.136
MCE-18 : 84.24
NPscore : 1.842
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.041
H-HT : 0.196
DILI : 0.873
AMES Toxicity : 0.241
Rat Oral Acute Toxicity : 0.095
FDAMDD : 0.055
Skin Sensitization : 0.962
Carcinogencity : 0.042
Eye Corrosion : 0.003
Eye Irritation : 0.932
Respiratory Toxicity : 0.022
Bioconcentration Factor : 0.997
IGC50 : 4.458
LC50FM : 5.271
LC50DM : 5.662
NR-AR : 0.015
NR-AR-LBD: 0.156
NR-AhR : 0.794
NR-Aromatase : 0.772
NR-ER : 0.873
NR-ER-LBD : 0.993
NR-PPAR-gamma : 0.881
SR-ARE : 0.644
SR-ATAD5 : 0.106
SR-HSE : 0.943
SR-MMP : 0.964
SR-p53 : 0.695
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 9
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 17.814
t1/2 : 0.923
|