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

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Chemoinformaics analysis of Mecambridine


Physiochemical Properties
Molecular Weight 399.443 nRot 4
Heavy Atom Molecular Weight 374.243 nRig 25
Exact Molecular Weight 399.168 nRing 5
Solubility: LogS -2.051 nHRing 3
Solubility: LogP 2.021 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 29 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 7 APOL 59.3218
nHD 1 BPOL 35.4702
Medicinal Chemistry Properties
QED 0.847
Synth 3.448
Natural Product Likeliness 1.32
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.173
Pgp-sub 0.23
HIA 0.002
CACO-2 -4.974
Distribution
MDCK 0.0000282
BBB 0.965
PPB 0.738146
VDSS 1.181
Metabolism
FU 0.176108
CYP1A2-inh 0.263
CYP1A2-sub 0.961
CYP2c19-inh 0.144
CYP2c19-sub 0.917
CYP2c9-inh 0.005
CYP2c9-sub 0.695
CYP2d6-inh 0.715
CYP2d6-sub 0.901
CYP3a4-inh 0.678
CYP3a4-sub 0.919
Excretion
CL 10.282
T12 0.68
Toxicity
hERG 0.039
Ames 0.223
ROA 0.523
SkinSen 0.267
Carcinogencity 0.698
EI 0.013
Respiratory 0.959
NR-Aromatase 0.531
Antiviral Prediction
Antiviral Yes
Prediction 0.730787
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A database of all the medicinal plants having PAN India presence.
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