Chemoinformaics analysis of S-Petasitolide-A


Molecular Weight 350.48 nRot 3
Heavy Atom Molecular Weight 324.272 nRig 17
Exact Molecular Weight 350.155 nRing 3
Solubility: LogS -4.717 nHRing 1
Solubility: LogP 4.687 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 50 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 5 APOL 55.1746
nHD 0 BPOL 33.7514
QED 0.653
Synth 4.762
Natural Product Likeliness 2.182
NR-PPAR-gamma 0.926
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.014
Pgp-sub 0.097
HIA 0.016
CACO-2 -4.714
MDCK 0.0000158
BBB 0.342
PPB 0.965694
VDSS 0.789
FU 0.0613165
CYP1A2-inh 0.381
CYP1A2-sub 0.329
CYP2c19-inh 0.254
CYP2c19-sub 0.586
CYP2c9-inh 0.704
CYP2c9-sub 0.941
CYP2d6-inh 0.564
CYP2d6-sub 0.617
CYP3a4-inh 0.652
CYP3a4-sub 0.489
CL 10.581
T12 0.277
hERG 0.002
Ames 0.041
ROA 0.149
SkinSen 0.932
Carcinogencity 0.7
EI 0.148
Respiratory 0.965
NR-Aromatase 0.888
Antiviral Yes
Prediction 0.770825