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

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Chemoinformaics analysis of Epoxynobilin


Physiochemical Properties
Molecular Weight 362.422 nRot 2
Heavy Atom Molecular Weight 336.214 nRig 20
Exact Molecular Weight 362.173 nRing 3
Solubility: LogS -2.291 nHRing 2
Solubility: LogP 1.256 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 52 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 55.5486
nHD 1 BPOL 33.0274
Medicinal Chemistry Properties
QED 0.351
Synth 5.208
Natural Product Likeliness 3.719
NR-PPAR-gamma 0.095
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.369
Pgp-sub 0.002
HIA 0.074
CACO-2 -4.796
Distribution
MDCK 0.0000199
BBB 0.129
PPB 0.790569
VDSS 1.597
Metabolism
FU 0.135755
CYP1A2-inh 0.057
CYP1A2-sub 0.266
CYP2c19-inh 0.399
CYP2c19-sub 0.761
CYP2c9-inh 0.564
CYP2c9-sub 0.067
CYP2d6-inh 0.016
CYP2d6-sub 0.092
CYP3a4-inh 0.728
CYP3a4-sub 0.43
Excretion
CL 8.104
T12 0.827
Toxicity
hERG 0.293
Ames 0.18
ROA 0.873
SkinSen 0.658
Carcinogencity 0.054
EI 0.04
Respiratory 0.95
NR-Aromatase 0.902
Antiviral Prediction
Antiviral Yes
Prediction 0.614651
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A database of all the medicinal plants having PAN India presence.
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