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

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Chemoinformaics analysis of Egonol glucoside


Physiochemical Properties
Molecular Weight 488.489 nRot 8
Heavy Atom Molecular Weight 460.265 nRig 26
Exact Molecular Weight 488.168 nRing 5
Solubility: LogS -4.425 nHRing 3
Solubility: LogP 2.782 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 63 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 35 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 1
No. of Carbon atom 25 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 15
No. of Oxygen atom 10 No. of Arom Bond 16
nHA 10 APOL 68.4402
nHD 4 BPOL 38.5058
Medicinal Chemistry Properties
QED 0.346
Synth 3.906
Natural Product Likeliness 1.274
NR-PPAR-gamma 0.342
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.03
Pgp-sub 0.692
HIA 0.009
CACO-2 -5.222
Distribution
MDCK 0.0000483
BBB 0.089
PPB 0.946011
VDSS 0.717
Metabolism
FU 0.0437632
CYP1A2-inh 0.545
CYP1A2-sub 0.557
CYP2c19-inh 0.222
CYP2c19-sub 0.1
CYP2c9-inh 0.341
CYP2c9-sub 0.347
CYP2d6-inh 0.858
CYP2d6-sub 0.588
CYP3a4-inh 0.902
CYP3a4-sub 0.135
Excretion
CL 11.464
T12 0.427
Toxicity
hERG 0.11
Ames 0.8
ROA 0.052
SkinSen 0.202
Carcinogencity 0.847
EI 0.011
Respiratory 0.041
NR-Aromatase 0.708
Antiviral Prediction
Antiviral Yes
Prediction 0.970143
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