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

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Chemoinformaics analysis of Majoroside


Physiochemical Properties
Molecular Weight 388.369 nRot 4
Heavy Atom Molecular Weight 364.177 nRig 17
Exact Molecular Weight 388.137 nRing 3
Solubility: LogS -0.759 nHRing 2
Solubility: LogP -1.47 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 51 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 10 APOL 52.413
nHD 5 BPOL 31.889
Medicinal Chemistry Properties
QED 0.267
Synth 4.853
Natural Product Likeliness 2.406
NR-PPAR-gamma 0.015
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.997
HIA 0.901
CACO-2 -5.627
Distribution
MDCK 0.000176629
BBB 0.571
PPB 0.289529
VDSS 0.519
Metabolism
FU 0.579285
CYP1A2-inh 0.008
CYP1A2-sub 0.079
CYP2c19-inh 0.013
CYP2c19-sub 0.526
CYP2c9-inh 0.001
CYP2c9-sub 0.098
CYP2d6-inh 0.002
CYP2d6-sub 0.118
CYP3a4-inh 0.008
CYP3a4-sub 0.124
Excretion
CL 1.552
T12 0.29
Toxicity
hERG 0.004
Ames 0.918
ROA 0.67
SkinSen 0.048
Carcinogencity 0.966
EI 0.009
Respiratory 0.936
NR-Aromatase 0.017
Antiviral Prediction
Antiviral Yes
Prediction 0.66637
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