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

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Chemoinformaics analysis of Myosmine


Physiochemical Properties
Molecular Weight 146.193 nRot 1
Heavy Atom Molecular Weight 136.113 nRig 12
Exact Molecular Weight 146.084 nRing 2
Solubility: LogS -2.275 nHRing 2
Solubility: LogP 1.426 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 2 APOL 23.8979
nHD 0 BPOL 12.3121
Medicinal Chemistry Properties
QED 0.828
Synth 3.012
Natural Product Likeliness 1.65
NR-PPAR-gamma 0.026
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.077
HIA 0.029
CACO-2 -4.782
Distribution
MDCK 0.0000346
BBB 0.351
PPB 0.75671
VDSS 0.919
Metabolism
FU 0.233585
CYP1A2-inh 0.583
CYP1A2-sub 0.845
CYP2c19-inh 0.064
CYP2c19-sub 0.49
CYP2c9-inh 0.045
CYP2c9-sub 0.786
CYP2d6-inh 0.132
CYP2d6-sub 0.684
CYP3a4-inh 0.021
CYP3a4-sub 0.258
Excretion
CL 9.996
T12 0.736
Toxicity
hERG 0.012
Ames 0.15
ROA 0.283
SkinSen 0.133
Carcinogencity 0.826
EI 0.034
Respiratory 0.043
NR-Aromatase 0.552
Antiviral Prediction
Antiviral No
Prediction 0.877238
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A database of all the medicinal plants having PAN India presence.
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