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

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Chemoinformaics analysis of Mesaconitine


Physiochemical Properties
Molecular Weight 631.719 nRot 8
Heavy Atom Molecular Weight 586.359 nRig 32
Exact Molecular Weight 631.299 nRing 7
Solubility: LogS -3.599 nHRing 1
Solubility: LogP 1.038 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 90 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 45 No. of Aromatic Carbocycles 1
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 5
No. of Hydrogen atom 45 No. of Saturated Hetero Cycles 1
No. of Carbon atom 33 No. of Saturated Rings 6
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 11 No. of Arom Bond 6
nHA 12 APOL 95.0377
nHD 3 BPOL 59.0063
Medicinal Chemistry Properties
QED 0.337
Synth 7.266
Natural Product Likeliness 3.077
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.998
Pgp-sub 0.971
HIA 0.988
CACO-2 -5.383
Distribution
MDCK 0.000104973
BBB 0.081
PPB 0.143476
VDSS 0.887
Metabolism
FU 0.667597
CYP1A2-inh 0.001
CYP1A2-sub 0.118
CYP2c19-inh 0.001
CYP2c19-sub 0.769
CYP2c9-inh 0.001
CYP2c9-sub 0.012
CYP2d6-inh 0.017
CYP2d6-sub 0.206
CYP3a4-inh 0.046
CYP3a4-sub 0.473
Excretion
CL 4.233
T12 0.008
Toxicity
hERG 0.495
Ames 0.05
ROA 0.655
SkinSen 0.012
Carcinogencity 0.007
EI 0.002
Respiratory 0.971
NR-Aromatase 0.003
Antiviral Prediction
Antiviral Yes
Prediction 0.909236
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