Chemoinformaics analysis of Salvileucantholide


Molecular Weight 350.326 nRot 1
Heavy Atom Molecular Weight 336.214 nRig 28
Exact Molecular Weight 350.079 nRing 6
Solubility: LogS -4.168 nHRing 4
Solubility: LogP 4.043 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 40 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 11
No. of Oxygen atom 6 No. of Arom Bond 11
nHA 6 APOL 47.5471
nHD 0 BPOL 22.7249
QED 0.532
Synth 4.828
Natural Product Likeliness 1.609
NR-PPAR-gamma 0.899
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.121
Pgp-sub 0.011
HIA 0.012
CACO-2 -4.949
MDCK 0.0000145
BBB 0.009
PPB 0.981647
VDSS 1.567
FU 0.0431766
CYP1A2-inh 0.242
CYP1A2-sub 0.163
CYP2c19-inh 0.389
CYP2c19-sub 0.069
CYP2c9-inh 0.799
CYP2c9-sub 0.105
CYP2d6-inh 0.262
CYP2d6-sub 0.181
CYP3a4-inh 0.503
CYP3a4-sub 0.221
CL 5.625
T12 0.251
hERG 0.052
Ames 0.194
ROA 0.972
SkinSen 0.215
Carcinogencity 0.76
EI 0.131
Respiratory 0.962
NR-Aromatase 0.948
Antiviral Yes
Prediction 0.760534