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

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Chemoinformaics analysis of NIVEUSIN-A


Physiochemical Properties
Molecular Weight 394.42 nRot 3
Heavy Atom Molecular Weight 368.212 nRig 20
Exact Molecular Weight 394.163 nRing 3
Solubility: LogS -1.762 nHRing 3
Solubility: LogP 0.584 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 28 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 57.1526
nHD 3 BPOL 33.0274
Medicinal Chemistry Properties
QED 0.36
Synth 6.238
Natural Product Likeliness 3.604
NR-PPAR-gamma 0.94
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.015
Pgp-sub 0.001
HIA 0.841
CACO-2 -5.044
Distribution
MDCK 0.0000147
BBB 0.661
PPB 0.288804
VDSS 1.459
Metabolism
FU 0.326438
CYP1A2-inh 0.024
CYP1A2-sub 0.169
CYP2c19-inh 0.05
CYP2c19-sub 0.735
CYP2c9-inh 0.054
CYP2c9-sub 0.049
CYP2d6-inh 0.005
CYP2d6-sub 0.103
CYP3a4-inh 0.257
CYP3a4-sub 0.508
Excretion
CL 4.446
T12 0.376
Toxicity
hERG 0.003
Ames 0.36
ROA 0.892
SkinSen 0.179
Carcinogencity 0.914
EI 0.02
Respiratory 0.936
NR-Aromatase 0.833
Antiviral Prediction
Antiviral Yes
Prediction 0.648329
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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