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

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Chemoinformaics analysis of VALOLAGINIC-ACID


Physiochemical Properties
Molecular Weight 970.663 nRot 4
Heavy Atom Molecular Weight 940.423 nRig 56
Exact Molecular Weight 970.092 nRing 9
Solubility: LogS -1.831 nHRing 5
Solubility: LogP 0.134 No. of Aliphatic Rings 5
Acid Count 2 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 99 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 69 No. of Aromatic Carbocycles 4
nHetero 28 No. of Aromatic Hetero Cycles 0
nBridge Head 6 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 41 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 28 No. of Arom Bond 24
nHA 26 APOL 110.93
nHD 16 BPOL 44.8522
Medicinal Chemistry Properties
QED 0.05
Synth 7.653
Natural Product Likeliness 1.112
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.009
HIA 0.996
CACO-2 -7.135
Distribution
MDCK 0.00000452
BBB 0
PPB 0.8463
VDSS 0.547
Metabolism
FU 0.323655
CYP1A2-inh 0.002
CYP1A2-sub 0.002
CYP2c19-inh 0.002
CYP2c19-sub 0.021
CYP2c9-inh 0.041
CYP2c9-sub 0.021
CYP2d6-inh 0
CYP2d6-sub 0.045
CYP3a4-inh 0.001
CYP3a4-sub 0.002
Excretion
CL 2.76
T12 0.897
Toxicity
hERG 0.001
Ames 0.037
ROA 0
SkinSen 0.733
Carcinogencity 0.003
EI 0.813
Respiratory 0
NR-Aromatase 0.009
Antiviral Prediction
Antiviral Yes
Prediction 0.719201
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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