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

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Chemoinformaics analysis of Ergotoxine


Physiochemical Properties
Molecular Weight 519.602 nRot 3
Heavy Atom Molecular Weight 486.338 nRig 36
Exact Molecular Weight 519.248 nRing 7
Solubility: LogS -2.832 nHRing 5
Solubility: LogP 2.652 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 71 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 38 No. of Aromatic Carbocycles 1
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 33 No. of Saturated Hetero Cycles 3
No. of Carbon atom 28 No. of Saturated Rings 3
No. of Nitrogen atom 5 No. of Arom Atom 9
No. of Oxygen atom 5 No. of Arom Bond 10
nHA 6 APOL 78.2742
nHD 3 BPOL 43.7158
Medicinal Chemistry Properties
QED 0.558
Synth 4.958
Natural Product Likeliness 1.022
NR-PPAR-gamma 0.04
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.089
Pgp-sub 0.041
HIA 0.456
CACO-2 -5.215
Distribution
MDCK 0.00000753
BBB 0.699
PPB 0.748537
VDSS 1.425
Metabolism
FU 0.287014
CYP1A2-inh 0.01
CYP1A2-sub 0.124
CYP2c19-inh 0.392
CYP2c19-sub 0.821
CYP2c9-inh 0.709
CYP2c9-sub 0.076
CYP2d6-inh 0.008
CYP2d6-sub 0.289
CYP3a4-inh 0.65
CYP3a4-sub 0.939
Excretion
CL 14.343
T12 0.726
Toxicity
hERG 0.022
Ames 0.022
ROA 0.697
SkinSen 0.373
Carcinogencity 0.959
EI 0.004
Respiratory 0.432
NR-Aromatase 0.007
Antiviral Prediction
Antiviral Yes
Prediction 0.861417
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