Chemoinformaics analysis of 2-Oxo-kolavenic acid


Molecular Weight 318.457 nRot 4
Heavy Atom Molecular Weight 288.217 nRig 14
Exact Molecular Weight 318.219 nRing 2
Solubility: LogS -3.67 nHRing 0
Solubility: LogP 3.404 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 53 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 55.8098
nHD 1 BPOL 31.8322
QED 0.759
Synth 4.219
Natural Product Likeliness 3.009
NR-PPAR-gamma 0.159
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.677
Pgp-sub 0.002
HIA 0.005
CACO-2 -5.15
MDCK 0.0000228
BBB 0.204
PPB 0.920816
VDSS 0.495
FU 0.0737964
CYP1A2-inh 0.019
CYP1A2-sub 0.771
CYP2c19-inh 0.102
CYP2c19-sub 0.824
CYP2c9-inh 0.347
CYP2c9-sub 0.721
CYP2d6-inh 0.056
CYP2d6-sub 0.257
CYP3a4-inh 0.031
CYP3a4-sub 0.298
CL 0.818
T12 0.877
hERG 0.018
Ames 0.006
ROA 0.051
SkinSen 0.964
Carcinogencity 0.12
EI 0.93
Respiratory 0.949
NR-Aromatase 0.597
Antiviral Yes
Prediction 0.587555