Chemoinformaics analysis of 15-O-propionylbruceolide


Molecular Weight 494.493 nRot 3
Heavy Atom Molecular Weight 464.253 nRig 28
Exact Molecular Weight 494.179 nRing 5
Solubility: LogS -3.677 nHRing 2
Solubility: LogP 0.843 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 65 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 24 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 68.9058
nHD 3 BPOL 40.5122
QED 0.291
Synth 6.488
Natural Product Likeliness 3.355
NR-PPAR-gamma 0.709
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.997
Pgp-sub 0.765
HIA 0.796
CACO-2 -5.312
MDCK 0.0000763
BBB 0.69
PPB 0.438572
VDSS 0.39
FU 0.530322
CYP1A2-inh 0.002
CYP1A2-sub 0.767
CYP2c19-inh 0.008
CYP2c19-sub 0.691
CYP2c9-inh 0.002
CYP2c9-sub 0.044
CYP2d6-inh 0.003
CYP2d6-sub 0.11
CYP3a4-inh 0.163
CYP3a4-sub 0.262
CL 6.111
T12 0.11
hERG 0.003
Ames 0.018
ROA 0.437
SkinSen 0.012
Carcinogencity 0.044
EI 0.006
Respiratory 0.063
NR-Aromatase 0.02
Antiviral Yes
Prediction 0.760842