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

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Chemoinformaics analysis of RUGOSAL-A


Physiochemical Properties
Molecular Weight 266.337 nRot 2
Heavy Atom Molecular Weight 244.161 nRig 15
Exact Molecular Weight 266.152 nRing 4
Solubility: LogS -3.616 nHRing 2
Solubility: LogP 2.183 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 41 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 42.9274
nHD 1 BPOL 24.6746
Medicinal Chemistry Properties
QED 0.613
Synth 6.246
Natural Product Likeliness 3.69
NR-PPAR-gamma 0.827
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.003
HIA 0.044
CACO-2 -4.657
Distribution
MDCK 0.000023
BBB 0.89
PPB 0.753098
VDSS 1.637
Metabolism
FU 0.282209
CYP1A2-inh 0.038
CYP1A2-sub 0.651
CYP2c19-inh 0.051
CYP2c19-sub 0.892
CYP2c9-inh 0.074
CYP2c9-sub 0.341
CYP2d6-inh 0.009
CYP2d6-sub 0.702
CYP3a4-inh 0.08
CYP3a4-sub 0.459
Excretion
CL 9.809
T12 0.234
Toxicity
hERG 0.29
Ames 0.247
ROA 0.536
SkinSen 0.33
Carcinogencity 0.919
EI 0.095
Respiratory 0.975
NR-Aromatase 0.356
Antiviral Prediction
Antiviral Yes
Prediction 0.784442
OSADHI

A database of all the medicinal plants having PAN India presence.
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