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

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Chemoinformaics analysis of HYDRANGENOSIDE D


Physiochemical Properties
Molecular Weight 578.611 nRot 10
Heavy Atom Molecular Weight 540.307 nRig 27
Exact Molecular Weight 578.236 nRing 4
Solubility: LogS -1.377 nHRing 3
Solubility: LogP 0.075 No. of Aliphatic Rings 3
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 3
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 2
No. of Carbon atom 29 No. of Saturated Rings 2
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 5 BPOL 48.5379
Medicinal Chemistry Properties
QED 0.192
Synth 5.036
Natural Product Likeliness 2.269
NR-PPAR-gamma 0.618
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.006
HIA 0.921
CACO-2 -5.745
Distribution
MDCK 0.000062
BBB 0.485
PPB 0.623285
VDSS 0.39
Metabolism
FU 0.366213
CYP1A2-inh 0.002
CYP1A2-sub 0.077
CYP2c19-inh 0.02
CYP2c19-sub 0.64
CYP2c9-inh 0.007
CYP2c9-sub 0.27
CYP2d6-inh 0.005
CYP2d6-sub 0.18
CYP3a4-inh 0.1
CYP3a4-sub 0.347
Excretion
CL 1.623
T12 0.527
Toxicity
hERG 0.063
Ames 0.326
ROA 0.862
SkinSen 0.029
Carcinogencity 0.952
EI 0.007
Respiratory 0.366
NR-Aromatase 0.032
Antiviral Prediction
Antiviral Yes
Prediction 0.706635
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A database of all the medicinal plants having PAN India presence.
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