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

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Chemoinformaics analysis of MS 3


Physiochemical Properties
Molecular Weight 388.416 nRot 6
Heavy Atom Molecular Weight 364.224 nRig 14
Exact Molecular Weight 388.152 nRing 2
Solubility: LogS -3.204 nHRing 0
Solubility: LogP 3.551 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 56.687
nHD 5 BPOL 26.681
Medicinal Chemistry Properties
QED 0.292
Synth 2.952
Natural Product Likeliness 1.75
NR-PPAR-gamma 0.584
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.041
Pgp-sub 0.631
HIA 0.048
CACO-2 -5.285
Distribution
MDCK 0.00000498
BBB 0.033
PPB 0.979867
VDSS 0.509
Metabolism
FU 0.0324129
CYP1A2-inh 0.824
CYP1A2-sub 0.108
CYP2c19-inh 0.045
CYP2c19-sub 0.059
CYP2c9-inh 0.111
CYP2c9-sub 0.262
CYP2d6-inh 0.729
CYP2d6-sub 0.24
CYP3a4-inh 0.315
CYP3a4-sub 0.126
Excretion
CL 13.569
T12 0.973
Toxicity
hERG 0.012
Ames 0.184
ROA 0.094
SkinSen 0.924
Carcinogencity 0.032
EI 0.297
Respiratory 0.203
NR-Aromatase 0.326
Antiviral Prediction
Antiviral Yes
Prediction 0.537266
OSADHI

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