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

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Chemoinformaics analysis of GOMISIN-R


Physiochemical Properties
Molecular Weight 400.427 nRot 2
Heavy Atom Molecular Weight 376.235 nRig 26
Exact Molecular Weight 400.152 nRing 5
Solubility: LogS -5.235 nHRing 2
Solubility: LogP 3.333 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 53 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 29 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 58.357
nHD 1 BPOL 34.493
Medicinal Chemistry Properties
QED 0.824
Synth 3.928
Natural Product Likeliness 1.878
NR-PPAR-gamma 0.001
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.096
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.751
Distribution
MDCK 0.0000261
BBB 0.045
PPB 0.939595
VDSS 1.238
Metabolism
FU 0.0298686
CYP1A2-inh 0.307
CYP1A2-sub 0.874
CYP2c19-inh 0.939
CYP2c19-sub 0.882
CYP2c9-inh 0.241
CYP2c9-sub 0.922
CYP2d6-inh 0.351
CYP2d6-sub 0.873
CYP3a4-inh 0.941
CYP3a4-sub 0.778
Excretion
CL 12.352
T12 0.089
Toxicity
hERG 0.083
Ames 0.122
ROA 0.034
SkinSen 0.197
Carcinogencity 0.912
EI 0.044
Respiratory 0.572
NR-Aromatase 0.347
Antiviral Prediction
Antiviral Yes
Prediction 0.688553
OSADHI

A database of all the medicinal plants having PAN India presence.
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