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

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Chemoinformaics analysis of RUGOSIN-E


Physiochemical Properties
Molecular Weight 1723.21 nRot 15
Heavy Atom Molecular Weight 1668.78 nRig 87
Exact Molecular Weight 1722.18 nRing 12
Solubility: LogS -1.609 nHRing 3
Solubility: LogP 2.06 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 9
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 177 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 123 No. of Aromatic Carbocycles 9
nHetero 48 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 1
No. of Carbon atom 75 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 54
No. of Oxygen atom 48 No. of Arom Bond 54
nHA 48 APOL 199.753
nHD 27 BPOL 81.9492
Medicinal Chemistry Properties
QED 0.03
Synth 5.967
Natural Product Likeliness 0.899
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.147
Pgp-sub 0
HIA 1
CACO-2 -7.844
Distribution
MDCK 0.00000357
BBB 0
PPB 0.90359
VDSS -0.221
Metabolism
FU 2.70027
CYP1A2-inh 0.021
CYP1A2-sub 0
CYP2c19-inh 0.002
CYP2c19-sub 0.003
CYP2c9-inh 0.069
CYP2c9-sub 0.001
CYP2d6-inh 0
CYP2d6-sub 0.014
CYP3a4-inh 0
CYP3a4-sub 0
Excretion
CL 11.669
T12 0.993
Toxicity
hERG 0.002
Ames 0.014
ROA 0
SkinSen 0.979
Carcinogencity 0
EI 0.974
Respiratory 0
NR-Aromatase 0.056
Antiviral Prediction
Antiviral Yes
Prediction 0.704938
OSADHI

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