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

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Chemoinformaics analysis of gentiobioside


Physiochemical Properties
Molecular Weight 356.324 nRot 5
Heavy Atom Molecular Weight 332.132 nRig 12
Exact Molecular Weight 356.132 nRing 2
Solubility: LogS -0.046 nHRing 2
Solubility: LogP -3.079 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 2
No. of Carbon atom 13 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 11 No. of Arom Bond 0
nHA 11 APOL 46.535
nHD 7 BPOL 31.021
Medicinal Chemistry Properties
QED 0.251
Synth 4.25
Natural Product Likeliness 1.844
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.005
Pgp-sub 0.924
HIA 0.988
CACO-2 -5.806
Distribution
MDCK 0.000317478
BBB 0.43
PPB 0.136373
VDSS 0.311
Metabolism
FU 0.677413
CYP1A2-inh 0.001
CYP1A2-sub 0.03
CYP2c19-inh 0.004
CYP2c19-sub 0.086
CYP2c9-inh 0
CYP2c9-sub 0.066
CYP2d6-inh 0.001
CYP2d6-sub 0.102
CYP3a4-inh 0.002
CYP3a4-sub 0.002
Excretion
CL 1.22
T12 0.469
Toxicity
hERG 0.049
Ames 0.167
ROA 0.185
SkinSen 0.02
Carcinogencity 0.02
EI 0.01
Respiratory 0.013
NR-Aromatase 0.008
Antiviral Prediction
Antiviral Yes
Prediction 0.846077
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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