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

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Chemoinformaics analysis of HYDRANGENOSIDE A


Physiochemical Properties
Molecular Weight 620.648 nRot 12
Heavy Atom Molecular Weight 580.328 nRig 28
Exact Molecular Weight 620.247 nRing 4
Solubility: LogS -1.251 nHRing 3
Solubility: LogP -0.239 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 84 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 44 No. of Aromatic Carbocycles 1
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 2
No. of Carbon atom 31 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 13 No. of Arom Bond 6
nHA 13 APOL 88.8677
nHD 5 BPOL 51.4123
Medicinal Chemistry Properties
QED 0.159
Synth 5.136
Natural Product Likeliness 2.258
NR-PPAR-gamma 0.751
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.021
HIA 0.954
CACO-2 -5.706
Distribution
MDCK 0.0000388
BBB 0.543
PPB 0.602198
VDSS 0.337
Metabolism
FU 0.40697
CYP1A2-inh 0.001
CYP1A2-sub 0.071
CYP2c19-inh 0.016
CYP2c19-sub 0.369
CYP2c9-inh 0.006
CYP2c9-sub 0.233
CYP2d6-inh 0.004
CYP2d6-sub 0.165
CYP3a4-inh 0.101
CYP3a4-sub 0.256
Excretion
CL 1.779
T12 0.684
Toxicity
hERG 0.062
Ames 0.372
ROA 0.892
SkinSen 0.017
Carcinogencity 0.947
EI 0.006
Respiratory 0.364
NR-Aromatase 0.028
Antiviral Prediction
Antiviral Yes
Prediction 0.825104
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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