Canonical Smiles : CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)OC3C(C(C(C(O3)CO)O)O)O)O
Inchi Key : KFJNVVJUICKJEQ-LQDZTQBFSA-N
IUPAC : 6-[4-hydroxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxypyran-2-one
Pubchem ID : 162305
Smiles : CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)OC3C(C(C(C(O3)CO)O)O)O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 410.12
Volume : 383.594
Density : 1.069
nHA : 10
nHD : 5
nRot : 5
nRing : 3
Max Ring : 6
nHet: 10
fChar : 0
nRig : 19
Flexibility : 0.263
Stereo Centers : 5
TPSA : 159.05
logS : -2.147
logP: -0.315
logD7.4 : 0.735
ABSORPTION
Caco-2 Permeability : -5.654
MDCK Permeability : 0.000162507
Pgp-inhibitor : 0.001
Pgp-substrate : 0.984
HIA : 0.869
F20% : 0.255
F30% : 0.997
DISTRIBUTION
PPB : 0.704947
VD : 0.836
BBB Penetration : 0.561
Fu : 0.239514
METABOLISM
CYP 1A2 inhibitor : 0.058
CYP 1A2 substrate : 0.216
CYP 2C19 inhibitor : 0.013
CYP 2C19 substrate : 0.106
CYP 2C9 inhibitor : 0.003
CYP 2C9 substrate : 0.463
CYP 2D6 inhibitor : 0.014
CYP 2D6 substrate : 0.353
CYP 3A4 inhibitor : 0.023
CYP 3A4 substrate : 0.07
|
|
MEDICINAL CHEMISTRY
QED : 0.435
SAscore : 4.027
Fsp : 0.421
MCE-18 : 70.778
NPscore : 1.969
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.069
H-HT : 0.107
DILI : 0.791
AMES Toxicity : 0.12
Rat Oral Acute Toxicity : 0.035
FDAMDD : 0.083
Skin Sensitization : 0.021
Carcinogencity : 0.042
Eye Corrosion : 0.003
Eye Irritation : 0.014
Respiratory Toxicity : 0.032
Bioconcentration Factor : 0.7
IGC50 : 3.299
LC50FM : 3.662
LC50DM : 5.08
NR-AR : 0.458
NR-AR-LBD: 0.173
NR-AhR : 0.169
NR-Aromatase : 0.293
NR-ER : 0.144
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.087
SR-ARE : 0.064
SR-ATAD5 : 0.136
SR-HSE : 0.016
SR-MMP : 0.185
SR-p53 : 0.541
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 : 5.474
t1/2 : 0.489
|