OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of emodin-dianthrone


Physiochemical Properties
Molecular Weight 508.482 nRot 0
Heavy Atom Molecular Weight 488.322 nRig 35
Exact Molecular Weight 508.116 nRing 6
Solubility: LogS -3.825 nHRing 0
Solubility: LogP 6.598 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 58 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 38 No. of Aromatic Carbocycles 4
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 8 No. of Arom Bond 24
nHA 8 APOL 69.8519
nHD 6 BPOL 21.8001
Medicinal Chemistry Properties
QED 0.143
Synth 3.671
Natural Product Likeliness 0.635
NR-PPAR-gamma 0.853
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.004
Pgp-sub 0
HIA 0.955
CACO-2 -6.284
Distribution
MDCK 0.00000376
BBB 0
PPB 0.864038
VDSS 0.623
Metabolism
FU 0.206326
CYP1A2-inh 0.974
CYP1A2-sub 0.08
CYP2c19-inh 0.04
CYP2c19-sub 0.035
CYP2c9-inh 0.587
CYP2c9-sub 0.691
CYP2d6-inh 0.009
CYP2d6-sub 0.182
CYP3a4-inh 0.035
CYP3a4-sub 0.005
Excretion
CL 7.081
T12 0.672
Toxicity
hERG 0.005
Ames 0.15
ROA 0.028
SkinSen 0.976
Carcinogencity 0.045
EI 0.944
Respiratory 0.065
NR-Aromatase 0.95
Antiviral Prediction
Antiviral Yes
Prediction 0.732783
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A database of all the medicinal plants having PAN India presence.
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