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

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Chemoinformaics analysis of Pungiolide B


Physiochemical Properties
Molecular Weight 526.582 nRot 3
Heavy Atom Molecular Weight 492.31 nRig 35
Exact Molecular Weight 526.22 nRing 6
Solubility: LogS -4.421 nHRing 4
Solubility: LogP 1.364 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 72 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 3
No. of Carbon atom 29 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 9 APOL 78.319
nHD 1 BPOL 44.525
Medicinal Chemistry Properties
QED 0.334
Synth 6.473
Natural Product Likeliness 2.21
NR-PPAR-gamma 0.976
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0
HIA 0.08
CACO-2 -5.006
Distribution
MDCK 0.0000186
BBB 0.965
PPB 0.72366
VDSS 2.434
Metabolism
FU 0.207731
CYP1A2-inh 0.003
CYP1A2-sub 0.168
CYP2c19-inh 0.026
CYP2c19-sub 0.818
CYP2c9-inh 0.032
CYP2c9-sub 0.051
CYP2d6-inh 0.01
CYP2d6-sub 0.171
CYP3a4-inh 0.464
CYP3a4-sub 0.896
Excretion
CL 9.018
T12 0.069
Toxicity
hERG 0.597
Ames 0.045
ROA 0.896
SkinSen 0.15
Carcinogencity 0.639
EI 0.009
Respiratory 0.976
NR-Aromatase 0.809
Antiviral Prediction
Antiviral Yes
Prediction 0.820085
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