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

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Chemoinformaics analysis of ERGOSINE


Physiochemical Properties
Molecular Weight 547.656 nRot 4
Heavy Atom Molecular Weight 510.36 nRig 36
Exact Molecular Weight 547.279 nRing 7
Solubility: LogS -3.472 nHRing 5
Solubility: LogP 3.296 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 77 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 40 No. of Aromatic Carbocycles 1
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 37 No. of Saturated Hetero Cycles 3
No. of Carbon atom 30 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 84.2813
nHD 3 BPOL 47.7287
Medicinal Chemistry Properties
QED 0.538
Synth 4.959
Natural Product Likeliness 0.955
NR-PPAR-gamma 0.02
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.003
HIA 0.391
CACO-2 -4.952
Distribution
MDCK 0.0000168
BBB 0.646
PPB 0.836494
VDSS 1.922
Metabolism
FU 0.169917
CYP1A2-inh 0.007
CYP1A2-sub 0.277
CYP2c19-inh 0.544
CYP2c19-sub 0.916
CYP2c9-inh 0.919
CYP2c9-sub 0.239
CYP2d6-inh 0.013
CYP2d6-sub 0.167
CYP3a4-inh 0.93
CYP3a4-sub 0.961
Excretion
CL 15.397
T12 0.326
Toxicity
hERG 0.028
Ames 0.011
ROA 0.787
SkinSen 0.24
Carcinogencity 0.954
EI 0.004
Respiratory 0.329
NR-Aromatase 0.006
Antiviral Prediction
Antiviral Yes
Prediction 0.853737
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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