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

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Chemoinformaics analysis of Antirrhinoside


Physiochemical Properties
Molecular Weight 362.331 nRot 3
Heavy Atom Molecular Weight 340.155 nRig 18
Exact Molecular Weight 362.121 nRing 4
Solubility: LogS -0.774 nHRing 3
Solubility: LogP -2.111 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 47 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 2
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 10 APOL 47.7394
nHD 6 BPOL 29.0146
Medicinal Chemistry Properties
QED 0.278
Synth 5.21
Natural Product Likeliness 3.262
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.824
HIA 0.942
CACO-2 -5.898
Distribution
MDCK 0.000209255
BBB 0.39
PPB 0.174389
VDSS 0.355
Metabolism
FU 0.676343
CYP1A2-inh 0.002
CYP1A2-sub 0.113
CYP2c19-inh 0.005
CYP2c19-sub 0.263
CYP2c9-inh 0
CYP2c9-sub 0.078
CYP2d6-inh 0.001
CYP2d6-sub 0.119
CYP3a4-inh 0.017
CYP3a4-sub 0.018
Excretion
CL 1.386
T12 0.373
Toxicity
hERG 0.039
Ames 0.32
ROA 0.715
SkinSen 0.022
Carcinogencity 0.917
EI 0.006
Respiratory 0.93
NR-Aromatase 0.007
Antiviral Prediction
Antiviral Yes
Prediction 0.708938
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A database of all the medicinal plants having PAN India presence.
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