|
Details of : 3,4-Dihydroaucubin
Canonical Smiles : C1Coc(C2C1C(C=C2Co)O)Oc3C(C(C(C(O3)Co)O)O)O
Inchi Key : Oojzwxctdbxcjy-Uhfffaoysa-N
IUPAC : 2-[[5-Hydroxy-7-(Hydroxymethyl)-1,3,4,4A,5,7A-Hexahydrocyclopenta[C]Pyran-1-Yl]Oxy]-6-(Hydroxymethyl)Oxane-3,4,5-Triol
Pubchem ID : 158094
Smiles : OCC1=CC(O)C2CCOC(OC3OC(CO)C(O)C(O)C3O)C12
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 348.14
Volume : 318.802
Density : 1.092
nHA : 9
nHD : 6
nRot : 4
nRing : 3
Max Ring : 9
nHet: 9
fChar : 0
nRig : 16
Flexibility : 0.25
Stereo Centers : 9
TPSA : 149.07
logS : -0.21
logP: -2.306
logD7.4 : -1.476
ABSORPTION
Caco-2 Permeability : -5.476
MDCK Permeability : 0.000421731
Pgp-inhibitor : 0.001
Pgp-substrate : 0.118
HIA : 0.981
F20% : 0.915
F30% : 0.996
DISTRIBUTION
PPB : 0.133749
VD : 0.322
BBB Penetration : 0.502
Fu : 0.683811
METABOLISM
CYP 1A2 inhibitor : 0.001
CYP 1A2 substrate : 0.036
CYP 2C19 inhibitor : 0.005
CYP 2C19 substrate : 0.103
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.062
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.109
CYP 3A4 inhibitor : 0.003
CYP 3A4 substrate : 0.027
|
|
MEDICINAL CHEMISTRY
QED : 0.294
SAscore : 4.788
Fsp : 0.867
MCE-18 : 52.929
NPscore : 2.742
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.018
H-HT : 0.146
DILI : 0.967
AMES Toxicity : 0.258
Rat Oral Acute Toxicity : 0.115
FDAMDD : 0.01
Skin Sensitization : 0.024
Carcinogencity : 0.679
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.021
Bioconcentration Factor : 0.271
IGC50 : 1.485
LC50FM : 2.329
LC50DM : 3.708
NR-AR : 0.019
NR-AR-LBD: 0.105
NR-AhR : 0.004
NR-Aromatase : 0.01
NR-ER : 0.146
NR-ER-LBD : 0.146
NR-PPAR-gamma : 0.005
SR-ARE : 0.053
SR-ATAD5 : 0.472
SR-HSE : 0.008
SR-MMP : 0.015
SR-p53 : 0.009
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.427
t1/2 : 0.52
|
|