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

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Chemoinformaics analysis of Methylecgonine


Physiochemical Properties
Molecular Weight 199.25 nRot 1
Heavy Atom Molecular Weight 182.114 nRig 3
Exact Molecular Weight 199.121 nRing 2
Solubility: LogS -5.818 nHRing 2
Solubility: LogP 6.714 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 2
No. of Carbon atom 10 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 4 APOL 31.5415
nHD 1 BPOL 21.3685
Medicinal Chemistry Properties
QED 0.309
Synth 2.384
Natural Product Likeliness 1.709
NR-PPAR-gamma 0.015
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.466
Pgp-sub 0.004
HIA 0.004
CACO-2 -4.507
Distribution
MDCK 0.0000206
BBB 0.243
PPB 0.964754
VDSS 4.272
Metabolism
FU 0.0318419
CYP1A2-inh 0.972
CYP1A2-sub 0.157
CYP2c19-inh 0.645
CYP2c19-sub 0.172
CYP2c9-inh 0.695
CYP2c9-sub 0.875
CYP2d6-inh 0.138
CYP2d6-sub 0.065
CYP3a4-inh 0.458
CYP3a4-sub 0.167
Excretion
CL 13.731
T12 0.241
Toxicity
hERG 0.023
Ames 0.004
ROA 0.023
SkinSen 0.949
Carcinogencity 0.202
EI 0.935
Respiratory 0.257
NR-Aromatase 0.04
Antiviral Prediction
Antiviral No
Prediction 0.87272
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A database of all the medicinal plants having PAN India presence.
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