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

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Chemoinformaics analysis of Enoxolone


Physiochemical Properties
Molecular Weight 470.694 nRot 1
Heavy Atom Molecular Weight 424.326 nRig 28
Exact Molecular Weight 470.34 nRing 5
Solubility: LogS -4.596 nHRing 0
Solubility: LogP 5.627 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 80 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 83.9805
nHD 2 BPOL 47.8835
Medicinal Chemistry Properties
QED 0.464
Synth 4.764
Natural Product Likeliness 3.183
NR-PPAR-gamma 0.629
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.356
Pgp-sub 0.001
HIA 0.022
CACO-2 -5.498
Distribution
MDCK 0.0000202
BBB 0.177
PPB 0.89592
VDSS 0.657
Metabolism
FU 0.0834029
CYP1A2-inh 0.003
CYP1A2-sub 0.79
CYP2c19-inh 0.017
CYP2c19-sub 0.865
CYP2c9-inh 0.123
CYP2c9-sub 0.082
CYP2d6-inh 0.004
CYP2d6-sub 0.042
CYP3a4-inh 0.389
CYP3a4-sub 0.524
Excretion
CL 2.354
T12 0.097
Toxicity
hERG 0.009
Ames 0.022
ROA 0.34
SkinSen 0.061
Carcinogencity 0.096
EI 0.024
Respiratory 0.981
NR-Aromatase 0.767
Antiviral Prediction
Antiviral No
Prediction 0.741164
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