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

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Chemoinformaics analysis of Melianone


Physiochemical Properties
Molecular Weight 470.694 nRot 2
Heavy Atom Molecular Weight 424.326 nRig 29
Exact Molecular Weight 470.34 nRing 6
Solubility: LogS -5.171 nHRing 2
Solubility: LogP 5.284 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 80 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 2
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 83.9805
nHD 1 BPOL 50.4875
Medicinal Chemistry Properties
QED 0.393
Synth 5.076
Natural Product Likeliness 3.606
NR-PPAR-gamma 0.168
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.926
Pgp-sub 0
HIA 0.011
CACO-2 -4.976
Distribution
MDCK 0.0000127
BBB 0.919
PPB 0.968965
VDSS 1.74
Metabolism
FU 0.0358178
CYP1A2-inh 0.007
CYP1A2-sub 0.499
CYP2c19-inh 0.044
CYP2c19-sub 0.97
CYP2c9-inh 0.114
CYP2c9-sub 0.168
CYP2d6-inh 0.02
CYP2d6-sub 0.834
CYP3a4-inh 0.189
CYP3a4-sub 0.659
Excretion
CL 15.006
T12 0.055
Toxicity
hERG 0.005
Ames 0.043
ROA 0.321
SkinSen 0.012
Carcinogencity 0.167
EI 0.011
Respiratory 0.978
NR-Aromatase 0.775
Antiviral Prediction
Antiviral No
Prediction 0.569489
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