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

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Chemoinformaics analysis of Vertine


Physiochemical Properties
Molecular Weight 435.52 nRot 2
Heavy Atom Molecular Weight 406.288 nRig 31
Exact Molecular Weight 435.205 nRing 5
Solubility: LogS -4.914 nHRing 3
Solubility: LogP 4.689 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 61 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 29 No. of Saturated Hetero Cycles 2
No. of Carbon atom 26 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 6 APOL 67.867
nHD 1 BPOL 36.879
Medicinal Chemistry Properties
QED 0.69
Synth 5.37
Natural Product Likeliness 1.903
NR-PPAR-gamma 0.01
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.081
Pgp-sub 0.913
HIA 0.005
CACO-2 -4.768
Distribution
MDCK 0.0000748
BBB 0.702
PPB 0.957819
VDSS 1.581
Metabolism
FU 0.0463312
CYP1A2-inh 0.206
CYP1A2-sub 0.804
CYP2c19-inh 0.294
CYP2c19-sub 0.841
CYP2c9-inh 0.151
CYP2c9-sub 0.917
CYP2d6-inh 0.905
CYP2d6-sub 0.92
CYP3a4-inh 0.545
CYP3a4-sub 0.8
Excretion
CL 9.25
T12 0.233
Toxicity
hERG 0.748
Ames 0.807
ROA 0.229
SkinSen 0.944
Carcinogencity 0.156
EI 0.011
Respiratory 0.859
NR-Aromatase 0.051
Antiviral Prediction
Antiviral Yes
Prediction 0.829661
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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