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

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Chemoinformaics analysis of Meteloidine


Physiochemical Properties
Molecular Weight 255.314 nRot 2
Heavy Atom Molecular Weight 234.146 nRig 11
Exact Molecular Weight 255.147 nRing 2
Solubility: LogS -1.023 nHRing 2
Solubility: LogP 0.372 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 2
No. of Carbon atom 13 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 5 APOL 40.0207
nHD 2 BPOL 25.3813
Medicinal Chemistry Properties
QED 0.539
Synth 4.829
Natural Product Likeliness 2.33
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.076
HIA 0.514
CACO-2 -4.844
Distribution
MDCK 0.000134996
BBB 0.331
PPB 0.161303
VDSS 1.492
Metabolism
FU 0.750278
CYP1A2-inh 0.032
CYP1A2-sub 0.097
CYP2c19-inh 0.029
CYP2c19-sub 0.72
CYP2c9-inh 0.007
CYP2c9-sub 0.248
CYP2d6-inh 0.694
CYP2d6-sub 0.654
CYP3a4-inh 0.013
CYP3a4-sub 0.468
Excretion
CL 9.394
T12 0.683
Toxicity
hERG 0.034
Ames 0.018
ROA 0.312
SkinSen 0.089
Carcinogencity 0.058
EI 0.011
Respiratory 0.805
NR-Aromatase 0.001
Antiviral Prediction
Antiviral Yes
Prediction 0.816453
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