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

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Chemoinformaics analysis of Emodic acid


Physiochemical Properties
Molecular Weight 300.222 nRot 1
Heavy Atom Molecular Weight 292.158 nRig 19
Exact Molecular Weight 300.027 nRing 3
Solubility: LogS -4.162 nHRing 0
Solubility: LogP 3.238 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 6 APOL 35.9983
nHD 4 BPOL 10.6297
Medicinal Chemistry Properties
QED 0.532
Synth 2.439
Natural Product Likeliness 1.201
NR-PPAR-gamma 0.645
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.008
Pgp-sub 0.004
HIA 0.082
CACO-2 -5.663
Distribution
MDCK 0.00000649
BBB 0.052
PPB 0.967418
VDSS 0.582
Metabolism
FU 0.047592
CYP1A2-inh 0.351
CYP1A2-sub 0.059
CYP2c19-inh 0.028
CYP2c19-sub 0.035
CYP2c9-inh 0.456
CYP2c9-sub 0.056
CYP2d6-inh 0.049
CYP2d6-sub 0.096
CYP3a4-inh 0.256
CYP3a4-sub 0.048
Excretion
CL 2.099
T12 0.771
Toxicity
hERG 0.025
Ames 0.722
ROA 0.019
SkinSen 0.409
Carcinogencity 0.06
EI 0.669
Respiratory 0.076
NR-Aromatase 0.026
Antiviral Prediction
Antiviral Yes
Prediction 0.792052
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A database of all the medicinal plants having PAN India presence.
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