| Sl. No. |
Plant Name |
Plant List having: 5-dihydroxy-3,8-dimethoxyxanthone (chiratol) | 1 | Swertia chirayita |
|
Details of : 5-dihydroxy-3,8-dimethoxyxanthone (chiratol)
Canonical Smiles : COC1=C2C(=C(C=C1)O)OC3=CC(=CC(=C3C2=O)O)OC
Inchi Key : HCOBNXLXVQFNAR-UHFFFAOYSA-N
IUPAC : 1,5-dihydroxy-3,8-dimethoxyxanthen-9-one
Pubchem ID : 10356746
Smiles : COc1cc(O)c2c(=O)c3c(OC)ccc(O)c3oc2c1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 288.06
Volume : 276.613
Density : 1.041
nHA : 6
nHD : 2
nRot : 2
nRing : 3
Max Ring : 14
nHet: 6
fChar : 0
nRig : 17
Flexibility : 0.118
Stereo Centers : 0
TPSA : 89.13
logS : -3.544
logP: 2.89
logD7.4 : 2.645
ABSORPTION
Caco-2 Permeability : -4.897
MDCK Permeability : 0.000015139
Pgp-inhibitor : 0.107
Pgp-substrate : 0.005
HIA : 0.029
F20% : 0.005
F30% : 0.145
DISTRIBUTION
PPB : 0.87266
VD : 0.928
BBB Penetration : 0.011
Fu : 0.142824
METABOLISM
CYP 1A2 inhibitor : 0.972
CYP 1A2 substrate : 0.963
CYP 2C19 inhibitor : 0.311
CYP 2C19 substrate : 0.114
CYP 2C9 inhibitor : 0.647
CYP 2C9 substrate : 0.933
CYP 2D6 inhibitor : 0.562
CYP 2D6 substrate : 0.87
CYP 3A4 inhibitor : 0.302
CYP 3A4 substrate : 0.156
|
|
MEDICINAL CHEMISTRY
QED : 0.704
SAscore : 2.407
Fsp : 0.133
MCE-18 : 18
NPscore : 1.466
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.005
H-HT : 0.263
DILI : 0.971
AMES Toxicity : 0.703
Rat Oral Acute Toxicity : 0.171
FDAMDD : 0.419
Skin Sensitization : 0.518
Carcinogencity : 0.135
Eye Corrosion : 0.257
Eye Irritation : 0.952
Respiratory Toxicity : 0.325
Bioconcentration Factor : 1.231
IGC50 : 4.046
LC50FM : 4.973
LC50DM : 5.492
NR-AR : 0.018
NR-AR-LBD: 0.025
NR-AhR : 0.961
NR-Aromatase : 0.826
NR-ER : 0.418
NR-ER-LBD : 0.771
NR-PPAR-gamma : 0.951
SR-ARE : 0.845
SR-ATAD5 : 0.745
SR-HSE : 0.106
SR-MMP : 0.884
SR-p53 : 0.936
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 6.083
t1/2 : 0.69
|
|