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

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Chemoinformaics analysis of Munjistin


Physiochemical Properties
Molecular Weight 284.223 nRot 1
Heavy Atom Molecular Weight 276.159 nRig 19
Exact Molecular Weight 284.032 nRing 3
Solubility: LogS -3.469 nHRing 0
Solubility: LogP 3.84 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 5 APOL 35.1963
nHD 3 BPOL 10.6297
Medicinal Chemistry Properties
QED 0.625
Synth 2.248
Natural Product Likeliness 1.217
NR-PPAR-gamma 0.917
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.012
Pgp-sub 0
HIA 0.094
CACO-2 -5.513
Distribution
MDCK 0.00000729
BBB 0.057
PPB 0.987433
VDSS 0.393
Metabolism
FU 0.0118612
CYP1A2-inh 0.28
CYP1A2-sub 0.054
CYP2c19-inh 0.036
CYP2c19-sub 0.043
CYP2c9-inh 0.512
CYP2c9-sub 0.058
CYP2d6-inh 0.139
CYP2d6-sub 0.092
CYP3a4-inh 0.086
CYP3a4-sub 0.065
Excretion
CL 0.849
T12 0.495
Toxicity
hERG 0.025
Ames 0.844
ROA 0.038
SkinSen 0.186
Carcinogencity 0.687
EI 0.318
Respiratory 0.094
NR-Aromatase 0.013
Antiviral Prediction
Antiviral Yes
Prediction 0.772028
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