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

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Chemoinformaics analysis of Methylgymnaconitine


Physiochemical Properties
Molecular Weight 611.776 nRot 10
Heavy Atom Molecular Weight 562.384 nRig 32
Exact Molecular Weight 611.346 nRing 7
Solubility: LogS -4.814 nHRing 1
Solubility: LogP 2.499 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 93 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 44 No. of Aromatic Carbocycles 1
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 5
No. of Hydrogen atom 49 No. of Saturated Hetero Cycles 1
No. of Carbon atom 35 No. of Saturated Rings 6
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 8 No. of Arom Bond 6
nHA 9 APOL 98.6389
nHD 1 BPOL 62.1511
Medicinal Chemistry Properties
QED 0.313
Synth 6.977
Natural Product Likeliness 2.767
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.855
HIA 0.105
CACO-2 -5.025
Distribution
MDCK 0.0000317
BBB 0.63
PPB 0.38154
VDSS 1.648
Metabolism
FU 0.159612
CYP1A2-inh 0.012
CYP1A2-sub 0.955
CYP2c19-inh 0.006
CYP2c19-sub 0.9
CYP2c9-inh 0.01
CYP2c9-sub 0.074
CYP2d6-inh 0.19
CYP2d6-sub 0.858
CYP3a4-inh 0.772
CYP3a4-sub 0.778
Excretion
CL 12.374
T12 0.019
Toxicity
hERG 0.875
Ames 0.063
ROA 0.509
SkinSen 0.016
Carcinogencity 0.014
EI 0.004
Respiratory 0.968
NR-Aromatase 0.847
Antiviral Prediction
Antiviral Yes
Prediction 0.80229
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