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

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Chemoinformaics analysis of Mithaconitine


Physiochemical Properties
Molecular Weight 569.695 nRot 8
Heavy Atom Molecular Weight 526.351 nRig 31
Exact Molecular Weight 569.299 nRing 7
Solubility: LogS -3.891 nHRing 1
Solubility: LogP 2.001 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 84 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 41 No. of Aromatic Carbocycles 1
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 4
No. of Hydrogen atom 43 No. of Saturated Hetero Cycles 1
No. of Carbon atom 32 No. of Saturated Rings 5
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 8 No. of Arom Bond 6
nHA 9 APOL 89.6281
nHD 2 BPOL 54.3959
Medicinal Chemistry Properties
QED 0.359
Synth 7.265
Natural Product Likeliness 2.894
NR-PPAR-gamma 0.018
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.995
Pgp-sub 0.997
HIA 0.581
CACO-2 -5.43
Distribution
MDCK 0.000064
BBB 0.14
PPB 0.320354
VDSS 1.675
Metabolism
FU 0.395838
CYP1A2-inh 0.019
CYP1A2-sub 0.956
CYP2c19-inh 0.007
CYP2c19-sub 0.663
CYP2c9-inh 0.007
CYP2c9-sub 0.014
CYP2d6-inh 0.03
CYP2d6-sub 0.264
CYP3a4-inh 0.556
CYP3a4-sub 0.434
Excretion
CL 7.668
T12 0.515
Toxicity
hERG 0.854
Ames 0.027
ROA 0.818
SkinSen 0.1
Carcinogencity 0.015
EI 0.008
Respiratory 0.944
NR-Aromatase 0.557
Antiviral Prediction
Antiviral Yes
Prediction 0.829137
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A database of all the medicinal plants having PAN India presence.
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