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

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Chemoinformaics analysis of Unedoside


Physiochemical Properties
Molecular Weight 332.305 nRot 3
Heavy Atom Molecular Weight 312.145 nRig 18
Exact Molecular Weight 332.111 nRing 4
Solubility: LogS -1.188 nHRing 3
Solubility: LogP -0.829 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 43 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 2
No. of Carbon atom 14 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 9 APOL 43.9339
nHD 5 BPOL 27.0081
Medicinal Chemistry Properties
QED 0.343
Synth 5.029
Natural Product Likeliness 2.638
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.396
HIA 0.93
CACO-2 -5.941
Distribution
MDCK 0.000102701
BBB 0.223
PPB 0.210158
VDSS 0.43
Metabolism
FU 0.56875
CYP1A2-inh 0.019
CYP1A2-sub 0.049
CYP2c19-inh 0.016
CYP2c19-sub 0.401
CYP2c9-inh 0.002
CYP2c9-sub 0.047
CYP2d6-inh 0.003
CYP2d6-sub 0.124
CYP3a4-inh 0.015
CYP3a4-sub 0.032
Excretion
CL 1.142
T12 0.872
Toxicity
hERG 0.049
Ames 0.082
ROA 0.257
SkinSen 0.141
Carcinogencity 0.64
EI 0.116
Respiratory 0.817
NR-Aromatase 0.035
Antiviral Prediction
Antiviral Yes
Prediction 0.816414
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A database of all the medicinal plants having PAN India presence.
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