Chemoinformaics analysis of 2-Oxoalantolactone


Molecular Weight 246.306 nRot 0
Heavy Atom Molecular Weight 228.162 nRig 18
Exact Molecular Weight 246.126 nRing 3
Solubility: LogS -1.828 nHRing 1
Solubility: LogP 1.759 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 36 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 39.4583
nHD 0 BPOL 21.5297
QED 0.374
Synth 4.746
Natural Product Likeliness 2.901
NR-PPAR-gamma 0.207
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.003
HIA 0.015
CACO-2 -4.818
MDCK 0.0000423
BBB 0.75
PPB 0.603737
VDSS 0.972
FU 0.581541
CYP1A2-inh 0.199
CYP1A2-sub 0.483
CYP2c19-inh 0.184
CYP2c19-sub 0.706
CYP2c9-inh 0.188
CYP2c9-sub 0.074
CYP2d6-inh 0.022
CYP2d6-sub 0.115
CYP3a4-inh 0.705
CYP3a4-sub 0.246
CL 11.728
T12 0.436
hERG 0.003
Ames 0.452
ROA 0.807
SkinSen 0.557
Carcinogencity 0.837
EI 0.055
Respiratory 0.987
NR-Aromatase 0.851
Antiviral Yes
Prediction 0.787823