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

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Chemoinformaics analysis of Janerin


Physiochemical Properties
Molecular Weight 362.378 nRot 3
Heavy Atom Molecular Weight 340.202 nRig 23
Exact Molecular Weight 362.137 nRing 4
Solubility: LogS -2.622 nHRing 2
Solubility: LogP 0.368 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 48 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 2
No. of Carbon atom 19 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 52.0134
nHD 2 BPOL 29.0146
Medicinal Chemistry Properties
QED 0.321
Synth 5.599
Natural Product Likeliness 3.744
NR-PPAR-gamma 0.895
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0
HIA 0.451
CACO-2 -5.079
Distribution
MDCK 0.0000804
BBB 0.494
PPB 0.485092
VDSS 0.609
Metabolism
FU 0.550541
CYP1A2-inh 0.021
CYP1A2-sub 0.064
CYP2c19-inh 0.013
CYP2c19-sub 0.066
CYP2c9-inh 0.035
CYP2c9-sub 0.043
CYP2d6-inh 0.005
CYP2d6-sub 0.141
CYP3a4-inh 0.088
CYP3a4-sub 0.184
Excretion
CL 9.191
T12 0.225
Toxicity
hERG 0.012
Ames 0.017
ROA 0.968
SkinSen 0.141
Carcinogencity 0.686
EI 0.016
Respiratory 0.909
NR-Aromatase 0.257
Antiviral Prediction
Antiviral Yes
Prediction 0.678824
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A database of all the medicinal plants having PAN India presence.
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