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Plant Name |
Plant List having: 3,6-diacetoxy-1-hydroxy-7-methoxy-xanthen-9-one | 1 | Lawsonia inermis |
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Details of : 3,6-diacetoxy-1-hydroxy-7-methoxy-xanthen-9-one
Canonical Smiles : C(C)(=O)OC=1C=C(C=2C(C3=CC(=C(C=C3OC2C1)OC(C)=O)OC)=O)O
Inchi Key : RAWBNUCTHOCPPS-UHFFFAOYSA-N
IUPAC :
Pubchem ID :
Smiles : COc1cc2c(=O)c3c(O)cc(OC(C)=O)cc3oc2cc1OC(C)=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 358.07
Volume : 340.809
Density : 1.051
nHA : 8
nHD : 1
nRot : 5
nRing : 3
Max Ring : 14
nHet: 8
fChar : 0
nRig : 19
Flexibility : 0.263
Stereo Centers : 0
TPSA : 112.27
logS : -4.478
logP: 2.597
logD7.4 : 2.2
ABSORPTION
Caco-2 Permeability : -4.892
MDCK Permeability : 0.0000667138
Pgp-inhibitor : 0.485
Pgp-substrate : 0.005
HIA : 0.321
F20% : 0.013
F30% : 0.541
DISTRIBUTION
PPB : 0.802981
VD : 0.827
BBB Penetration : 0.065
Fu : 0.290933
METABOLISM
CYP 1A2 inhibitor : 0.855
CYP 1A2 substrate : 0.7
CYP 2C19 inhibitor : 0.259
CYP 2C19 substrate : 0.073
CYP 2C9 inhibitor : 0.699
CYP 2C9 substrate : 0.818
CYP 2D6 inhibitor : 0.272
CYP 2D6 substrate : 0.295
CYP 3A4 inhibitor : 0.475
CYP 3A4 substrate : 0.182
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MEDICINAL CHEMISTRY
QED : 0.432
SAscore : 2.451
Fsp : 0.167
MCE-18 : 20
NPscore : 1.021
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.002
H-HT : 0.011
DILI : 0.874
AMES Toxicity : 0.354
Rat Oral Acute Toxicity : 0.632
FDAMDD : 0.875
Skin Sensitization : 0.932
Carcinogencity : 0.05
Eye Corrosion : 0.033
Eye Irritation : 0.864
Respiratory Toxicity : 0.301
Bioconcentration Factor : 0.676
IGC50 : 4.19
LC50FM : 5.152
LC50DM : 5.655
NR-AR : 0.016
NR-AR-LBD: 0.068
NR-AhR : 0.863
NR-Aromatase : 0.295
NR-ER : 0.313
NR-ER-LBD : 0.627
NR-PPAR-gamma : 0.794
SR-ARE : 0.593
SR-ATAD5 : 0.68
SR-HSE : 0.592
SR-MMP : 0.656
SR-p53 : 0.937
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 1.659
t1/2 : 0.686
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