Chemoinformaics analysis of Shinjulactone A


Molecular Weight 378.421 nRot 0
Heavy Atom Molecular Weight 352.213 nRig 25
Exact Molecular Weight 378.168 nRing 5
Solubility: LogS -3.296 nHRing 2
Solubility: LogP 1.171 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 53 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 56.3506
nHD 4 BPOL 30.4234
QED 0.343
Synth 6.667
Natural Product Likeliness 4.028
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.999
HIA 0.182
CACO-2 -5.959
MDCK 0.0000433
BBB 0.264
PPB 0.498795
VDSS 0.863
FU 0.610208
CYP1A2-inh 0.013
CYP1A2-sub 0.527
CYP2c19-inh 0.014
CYP2c19-sub 0.195
CYP2c9-inh 0.003
CYP2c9-sub 0.016
CYP2d6-inh 0.007
CYP2d6-sub 0.119
CYP3a4-inh 0.043
CYP3a4-sub 0.124
CL 2.077
T12 0.572
hERG 0.063
Ames 0.045
ROA 0.886
SkinSen 0.231
Carcinogencity 0.106
EI 0.018
Respiratory 0.978
NR-Aromatase 0.524
Antiviral Yes
Prediction 0.591326