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

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Chemoinformaics analysis of Meliatoxin-B1


Physiochemical Properties
Molecular Weight 658.741 nRot 6
Heavy Atom Molecular Weight 612.373 nRig 34
Exact Molecular Weight 658.299 nRing 6
Solubility: LogS -4.573 nHRing 2
Solubility: LogP 2.381 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 93 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 47 No. of Aromatic Carbocycles 0
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 1
No. of Carbon atom 35 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 12 No. of Arom Bond 5
nHA 12 APOL 98.7465
nHD 2 BPOL 59.1675
Medicinal Chemistry Properties
QED 0.338
Synth 6.679
Natural Product Likeliness 2.835
NR-PPAR-gamma 0.781
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.996
HIA 0.672
CACO-2 -5.298
Distribution
MDCK 0.0000836
BBB 0.376
PPB 0.492846
VDSS 0.652
Metabolism
FU 0.439706
CYP1A2-inh 0.002
CYP1A2-sub 0.073
CYP2c19-inh 0.003
CYP2c19-sub 0.1
CYP2c9-inh 0.028
CYP2c9-sub 0.028
CYP2d6-inh 0.023
CYP2d6-sub 0.086
CYP3a4-inh 0.409
CYP3a4-sub 0.326
Excretion
CL 4.722
T12 0.04
Toxicity
hERG 0.006
Ames 0.05
ROA 0.847
SkinSen 0.014
Carcinogencity 0.021
EI 0.008
Respiratory 0.975
NR-Aromatase 0.008
Antiviral Prediction
Antiviral Yes
Prediction 0.892443
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