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

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Chemoinformaics analysis of multinoside a


Physiochemical Properties
Molecular Weight 350.418 nRot 0
Heavy Atom Molecular Weight 328.242 nRig 19
Exact Molecular Weight 350.163 nRing 7
Solubility: LogS -4.049 nHRing 5
Solubility: LogP 2.901 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 48 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 3
No. of Carbon atom 21 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 4 APOL 54.3454
nHD 1 BPOL 28.0946
Medicinal Chemistry Properties
QED 0.892
Synth 2.947
Natural Product Likeliness 1.865
NR-PPAR-gamma 0.185
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.008
Pgp-sub 0.02
HIA 0.012
CACO-2 -4.907
Distribution
MDCK 0.0000138
BBB 0.033
PPB 0.955058
VDSS 0.595
Metabolism
FU 0.0479351
CYP1A2-inh 0.576
CYP1A2-sub 0.954
CYP2c19-inh 0.122
CYP2c19-sub 0.632
CYP2c9-inh 0.097
CYP2c9-sub 0.875
CYP2d6-inh 0.033
CYP2d6-sub 0.877
CYP3a4-inh 0.259
CYP3a4-sub 0.295
Excretion
CL 7.983
T12 0.533
Toxicity
hERG 0.269
Ames 0.514
ROA 0.414
SkinSen 0.488
Carcinogencity 0.06
EI 0.07
Respiratory 0.8
NR-Aromatase 0.863
Antiviral Prediction
Antiviral Yes
Prediction 0.592553
OSADHI

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