Chemoinformaics analysis of 15-O-acetylbruceolide


Molecular Weight 480.466 nRot 2
Heavy Atom Molecular Weight 452.242 nRig 28
Exact Molecular Weight 480.163 nRing 5
Solubility: LogS -3.094 nHRing 2
Solubility: LogP 0.01 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 62 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 23 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 11 No. of Arom Bond 0
nHA 11 APOL 65.9022
nHD 3 BPOL 38.5058
QED 0.281
Synth 6.449
Natural Product Likeliness 3.517
NR-PPAR-gamma 0.55
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.994
Pgp-sub 0.55
HIA 0.868
CACO-2 -5.321
MDCK 0.0000931
BBB 0.624
PPB 0.307342
VDSS 0.351
FU 0.649158
CYP1A2-inh 0.002
CYP1A2-sub 0.718
CYP2c19-inh 0.007
CYP2c19-sub 0.681
CYP2c9-inh 0.001
CYP2c9-sub 0.04
CYP2d6-inh 0.005
CYP2d6-sub 0.115
CYP3a4-inh 0.099
CYP3a4-sub 0.239
CL 3.166
T12 0.099
hERG 0.002
Ames 0.021
ROA 0.525
SkinSen 0.012
Carcinogencity 0.047
EI 0.007
Respiratory 0.083
NR-Aromatase 0.012
Antiviral Yes
Prediction 0.759779