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

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Chemoinformaics analysis of emodin


Physiochemical Properties
Molecular Weight 160.22 nRot 2
Heavy Atom Molecular Weight 148.124 nRig 22
Exact Molecular Weight 160.1 nRing 2
Solubility: LogS -3.994 nHRing 1
Solubility: LogP 3.51 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 0 No. of Arom Bond 10
nHA 1 APOL 26.9015
nHD 2 BPOL 12.0385
Medicinal Chemistry Properties
QED 0.45
Synth 5.04
Natural Product Likeliness 2.835
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.1
Pgp-sub 0.061
HIA 0.127
CACO-2 -4.85
Distribution
MDCK 0.0000759
BBB 0.227
PPB 0.926871
VDSS 1.004
Metabolism
FU 0.0472572
CYP1A2-inh 0.01
CYP1A2-sub 0.246
CYP2c19-inh 0.006
CYP2c19-sub 0.852
CYP2c9-inh 0.033
CYP2c9-sub 0.213
CYP2d6-inh 0
CYP2d6-sub 0.279
CYP3a4-inh 0.036
CYP3a4-sub 0.323
Excretion
CL 19.347
T12 0.071
Toxicity
hERG 0.03
Ames 0.042
ROA 0.193
SkinSen 0.046
Carcinogencity 0.016
EI 0.007
Respiratory 0.579
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.785817
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A database of all the medicinal plants having PAN India presence.
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