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

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Chemoinformaics analysis of HYDRANGENOSIDE G


Physiochemical Properties
Molecular Weight 578.611 nRot 13
Heavy Atom Molecular Weight 540.307 nRig 22
Exact Molecular Weight 578.236 nRing 3
Solubility: LogS -1.233 nHRing 2
Solubility: LogP 0.224 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 79 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 41 No. of Aromatic Carbocycles 1
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 1
No. of Carbon atom 29 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 12 No. of Arom Bond 6
nHA 12 APOL 83.3921
nHD 6 BPOL 46.8019
Medicinal Chemistry Properties
QED 0.138
Synth 4.99
Natural Product Likeliness 2.344
NR-PPAR-gamma 0.025
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.033
HIA 0.959
CACO-2 -5.73
Distribution
MDCK 0.0000827
BBB 0.612
PPB 0.534963
VDSS 0.353
Metabolism
FU 0.39372
CYP1A2-inh 0.006
CYP1A2-sub 0.059
CYP2c19-inh 0.018
CYP2c19-sub 0.144
CYP2c9-inh 0.004
CYP2c9-sub 0.525
CYP2d6-inh 0.005
CYP2d6-sub 0.144
CYP3a4-inh 0.136
CYP3a4-sub 0.179
Excretion
CL 1.594
T12 0.69
Toxicity
hERG 0.007
Ames 0.163
ROA 0.885
SkinSen 0.019
Carcinogencity 0.897
EI 0.006
Respiratory 0.189
NR-Aromatase 0.009
Antiviral Prediction
Antiviral Yes
Prediction 0.724941
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A database of all the medicinal plants having PAN India presence.
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