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

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Chemoinformaics analysis of MELILOTIC ACID


Physiochemical Properties
Molecular Weight 166.176 nRot 3
Heavy Atom Molecular Weight 156.096 nRig 7
Exact Molecular Weight 166.063 nRing 1
Solubility: LogS -0.633 nHRing 0
Solubility: LogP 1.292 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 2 APOL 24.1039
nHD 2 BPOL 10.9001
Medicinal Chemistry Properties
QED 0.713
Synth 1.652
Natural Product Likeliness 0.469
NR-PPAR-gamma 0.776
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.017
CACO-2 -5.188
Distribution
MDCK 0.0000161
BBB 0.272
PPB 0.759521
VDSS 0.235
Metabolism
FU 0.128735
CYP1A2-inh 0.056
CYP1A2-sub 0.099
CYP2c19-inh 0.029
CYP2c19-sub 0.059
CYP2c9-inh 0.015
CYP2c9-sub 0.89
CYP2d6-inh 0.014
CYP2d6-sub 0.383
CYP3a4-inh 0.009
CYP3a4-sub 0.064
Excretion
CL 11.228
T12 0.908
Toxicity
hERG 0.014
Ames 0.085
ROA 0.466
SkinSen 0.23
Carcinogencity 0.271
EI 0.972
Respiratory 0.046
NR-Aromatase 0.007
Antiviral Prediction
Antiviral No
Prediction 0.884168
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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