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

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Chemoinformaics analysis of RUBINIC-ACID


Physiochemical Properties
Molecular Weight 470.694 nRot 1
Heavy Atom Molecular Weight 424.326 nRig 28
Exact Molecular Weight 470.34 nRing 5
Solubility: LogS -4.738 nHRing 0
Solubility: LogP 4.681 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 80 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 83.9805
nHD 2 BPOL 47.8835
Medicinal Chemistry Properties
QED 0.443
Synth 4.986
Natural Product Likeliness 3.265
NR-PPAR-gamma 0.864
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.008
Pgp-sub 0
HIA 0.019
CACO-2 -5.318
Distribution
MDCK 0.000015
BBB 0.99
PPB 0.94286
VDSS 0.665
Metabolism
FU 0.0402553
CYP1A2-inh 0.007
CYP1A2-sub 0.614
CYP2c19-inh 0.012
CYP2c19-sub 0.952
CYP2c9-inh 0.121
CYP2c9-sub 0.93
CYP2d6-inh 0.001
CYP2d6-sub 0.245
CYP3a4-inh 0.144
CYP3a4-sub 0.444
Excretion
CL 8
T12 0.059
Toxicity
hERG 0
Ames 0.019
ROA 0.305
SkinSen 0.006
Carcinogencity 0.162
EI 0.14
Respiratory 0.977
NR-Aromatase 0.844
Antiviral Prediction
Antiviral No
Prediction 0.633242
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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