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

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Chemoinformaics analysis of Ergotamine


Physiochemical Properties
Molecular Weight 581.673 nRot 4
Heavy Atom Molecular Weight 546.393 nRig 12
Exact Molecular Weight 581.264 nRing 8
Solubility: LogS -0.025 nHRing 5
Solubility: LogP -2.896 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 78 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 43 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 35 No. of Saturated Hetero Cycles 3
No. of Carbon atom 33 No. of Saturated Rings 3
No. of Nitrogen atom 5 No. of Arom Atom 15
No. of Oxygen atom 5 No. of Arom Bond 16
nHA 6 APOL 87.9578
nHD 3 BPOL 45.7222
Medicinal Chemistry Properties
QED 0.297
Synth 4.421
Natural Product Likeliness 2.273
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.809
HIA 0.965
CACO-2 -5.703
Distribution
MDCK 0.000352961
BBB 0.487
PPB 0.128157
VDSS 0.316
Metabolism
FU 0.734007
CYP1A2-inh 0.002
CYP1A2-sub 0.033
CYP2c19-inh 0.01
CYP2c19-sub 0.069
CYP2c9-inh 0
CYP2c9-sub 0.132
CYP2d6-inh 0.003
CYP2d6-sub 0.119
CYP3a4-inh 0.004
CYP3a4-sub 0.004
Excretion
CL 1.225
T12 0.588
Toxicity
hERG 0.049
Ames 0.325
ROA 0.24
SkinSen 0.027
Carcinogencity 0.024
EI 0.018
Respiratory 0.024
NR-Aromatase 0.007
Antiviral Prediction
Antiviral Yes
Prediction 0.880951
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