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

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Chemoinformaics analysis of HUZHANGOSIDE B


Physiochemical Properties
Molecular Weight 1337.51 nRot 14
Heavy Atom Molecular Weight 1232.68 nRig 63
Exact Molecular Weight 1336.67 nRing 11
Solubility: LogS -1.672 nHRing 6
Solubility: LogP -0.266 No. of Aliphatic Rings 11
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 197 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 93 No. of Aromatic Carbocycles 0
nHetero 29 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 104 No. of Saturated Hetero Cycles 6
No. of Carbon atom 64 No. of Saturated Rings 10
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 29 No. of Arom Bond 0
nHA 29 APOL 199.484
nHD 16 BPOL 126.034
Medicinal Chemistry Properties
QED 0.047
Synth 7.612
Natural Product Likeliness 2.067
NR-PPAR-gamma 0.846
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.982
Pgp-sub 0.019
HIA 1
CACO-2 -6.009
Distribution
MDCK 0.000549945
BBB 0.085
PPB 0.562723
VDSS -0.624
Metabolism
FU 0.133257
CYP1A2-inh 0
CYP1A2-sub 0.023
CYP2c19-inh 0
CYP2c19-sub 0.051
CYP2c9-inh 0
CYP2c9-sub 0.028
CYP2d6-inh 0
CYP2d6-sub 0.063
CYP3a4-inh 0.004
CYP3a4-sub 0.001
Excretion
CL -0.543
T12 0.004
Toxicity
hERG 0.001
Ames 0.068
ROA 0.289
SkinSen 0
Carcinogencity 0.017
EI 0
Respiratory 0.008
NR-Aromatase 0.643
Antiviral Prediction
Antiviral Yes
Prediction 0.860405
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A database of all the medicinal plants having PAN India presence.
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