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

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Chemoinformaics analysis of Melittoside


Physiochemical Properties
Molecular Weight 524.472 nRot 7
Heavy Atom Molecular Weight 492.216 nRig 22
Exact Molecular Weight 524.174 nRing 4
Solubility: LogS -1.438 nHRing 3
Solubility: LogP -2.745 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 68 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 36 No. of Aromatic Carbocycles 0
nHetero 15 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 2
No. of Carbon atom 21 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 15 No. of Arom Bond 0
nHA 15 APOL 68.4374
nHD 10 BPOL 40.7826
Medicinal Chemistry Properties
QED 0.139
Synth 5.435
Natural Product Likeliness 2.142
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.997
HIA 0.978
CACO-2 -6.484
Distribution
MDCK 0.000244446
BBB 0.263
PPB 0.183942
VDSS 0.32
Metabolism
FU 0.486898
CYP1A2-inh 0.003
CYP1A2-sub 0.028
CYP2c19-inh 0.005
CYP2c19-sub 0.058
CYP2c9-inh 0
CYP2c9-sub 0.018
CYP2d6-inh 0
CYP2d6-sub 0.063
CYP3a4-inh 0.016
CYP3a4-sub 0.004
Excretion
CL 0.848
T12 0.847
Toxicity
hERG 0.225
Ames 0.074
ROA 0.047
SkinSen 0.092
Carcinogencity 0.364
EI 0.02
Respiratory 0.931
NR-Aromatase 0.027
Antiviral Prediction
Antiviral Yes
Prediction 0.791905
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