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

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Chemoinformaics analysis of Pongaglabol


Physiochemical Properties
Molecular Weight 278.263 nRot 1
Heavy Atom Molecular Weight 268.183 nRig 22
Exact Molecular Weight 278.058 nRing 4
Solubility: LogS -4.537 nHRing 2
Solubility: LogP 4.44 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 19
No. of Oxygen atom 4 No. of Arom Bond 21
nHA 4 APOL 38.2659
nHD 1 BPOL 14.3721
Medicinal Chemistry Properties
QED 0.573
Synth 2.353
Natural Product Likeliness 1.25
NR-PPAR-gamma 0.965
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.071
Pgp-sub 0.84
HIA 0.01
CACO-2 -4.847
Distribution
MDCK 0.0000186
BBB 0.012
PPB 0.960538
VDSS 0.695
Metabolism
FU 0.0502115
CYP1A2-inh 0.981
CYP1A2-sub 0.197
CYP2c19-inh 0.855
CYP2c19-sub 0.062
CYP2c9-inh 0.715
CYP2c9-sub 0.889
CYP2d6-inh 0.627
CYP2d6-sub 0.673
CYP3a4-inh 0.474
CYP3a4-sub 0.126
Excretion
CL 4.613
T12 0.287
Toxicity
hERG 0.026
Ames 0.345
ROA 0.479
SkinSen 0.741
Carcinogencity 0.738
EI 0.873
Respiratory 0.723
NR-Aromatase 0.906
Antiviral Prediction
Antiviral Yes
Prediction 0.604999
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