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

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Chemoinformaics analysis of VICININ 2


Physiochemical Properties
Molecular Weight 626.52 nRot 7
Heavy Atom Molecular Weight 596.28 nRig 30
Exact Molecular Weight 626.148 nRing 5
Solubility: LogS -2.515 nHRing 3
Solubility: LogP -1.343 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 74 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 44 No. of Aromatic Carbocycles 2
nHetero 17 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 17 No. of Arom Bond 17
nHA 17 APOL 78.7278
nHD 11 BPOL 39.6442
Medicinal Chemistry Properties
QED 0.124
Synth 4.826
Natural Product Likeliness 1.489
NR-PPAR-gamma 0.868
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.984
HIA 0.94
CACO-2 -6.455
Distribution
MDCK 0.0000979
BBB 0.296
PPB 0.700801
VDSS 0.631
Metabolism
FU 0.240393
CYP1A2-inh 0.009
CYP1A2-sub 0.011
CYP2c19-inh 0.003
CYP2c19-sub 0.056
CYP2c9-inh 0
CYP2c9-sub 0.175
CYP2d6-inh 0.001
CYP2d6-sub 0.134
CYP3a4-inh 0.003
CYP3a4-sub 0.002
Excretion
CL 1.297
T12 0.497
Toxicity
hERG 0.093
Ames 0.438
ROA 0.073
SkinSen 0.026
Carcinogencity 0.113
EI 0.004
Respiratory 0.007
NR-Aromatase 0.913
Antiviral Prediction
Antiviral Yes
Prediction 0.805729
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A database of all the medicinal plants having PAN India presence.
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