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

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Chemoinformaics analysis of ADONIVERNITH


Physiochemical Properties
Molecular Weight 580.495 nRot 5
Heavy Atom Molecular Weight 552.271 nRig 30
Exact Molecular Weight 580.143 nRing 5
Solubility: LogS -3.467 nHRing 3
Solubility: LogP -0.664 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 69 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 41 No. of Aromatic Carbocycles 2
nHetero 15 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 26 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 15 No. of Arom Bond 17
nHA 15 APOL 74.1202
nHD 10 BPOL 35.9018
Medicinal Chemistry Properties
QED 0.15
Synth 4.786
Natural Product Likeliness 2.136
NR-PPAR-gamma 0.94
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.97
HIA 0.992
CACO-2 -6.37
Distribution
MDCK 0.0000349
BBB 0.148
PPB 0.83206
VDSS 0.787
Metabolism
FU 0.204025
CYP1A2-inh 0.009
CYP1A2-sub 0.02
CYP2c19-inh 0.009
CYP2c19-sub 0.048
CYP2c9-inh 0.002
CYP2c9-sub 0.126
CYP2d6-inh 0.001
CYP2d6-sub 0.143
CYP3a4-inh 0.013
CYP3a4-sub 0.004
Excretion
CL 1.342
T12 0.516
Toxicity
hERG 0.012
Ames 0.781
ROA 0.089
SkinSen 0.084
Carcinogencity 0.044
EI 0.01
Respiratory 0.019
NR-Aromatase 0.952
Antiviral Prediction
Antiviral Yes
Prediction 0.776962
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A database of all the medicinal plants having PAN India presence.
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