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Chemoinformaics analysis of Ergometrinine


Physiochemical Properties
Molecular Weight 325.412 nRot 3
Heavy Atom Molecular Weight 302.228 nRig 20
Exact Molecular Weight 325.179 nRing 4
Solubility: LogS -2.441 nHRing 2
Solubility: LogP 1.035 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 47 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 9
No. of Oxygen atom 2 No. of Arom Bond 10
nHA 3 APOL 51.9702
nHD 3 BPOL 26.7918
Medicinal Chemistry Properties
QED 0.802
Synth 3.889
Natural Product Likeliness 0.589
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.008
HIA 0.015
CACO-2 -4.899
Distribution
MDCK 0.00000486
BBB 0.544
PPB 0.341783
VDSS 1.878
Metabolism
FU 0.669672
CYP1A2-inh 0.322
CYP1A2-sub 0.76
CYP2c19-inh 0.27
CYP2c19-sub 0.752
CYP2c9-inh 0.12
CYP2c9-sub 0.837
CYP2d6-inh 0.774
CYP2d6-sub 0.879
CYP3a4-inh 0.16
CYP3a4-sub 0.678
Excretion
CL 9.099
T12 0.708
Toxicity
hERG 0.248
Ames 0.637
ROA 0.741
SkinSen 0.548
Carcinogencity 0.279
EI 0.007
Respiratory 0.684
NR-Aromatase 0.004
Antiviral Prediction
Antiviral Yes
Prediction 0.631873
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