Chemoinformaics analysis of 11,13alpha-dihydroeuperfolide


Molecular Weight 250.338 nRot 0
Heavy Atom Molecular Weight 228.162 nRig 17
Exact Molecular Weight 250.157 nRing 3
Solubility: LogS -4.459 nHRing 2
Solubility: LogP 3.53 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 40 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 2
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 42.1254
nHD 0 BPOL 26.4106
QED 0.377
Synth 4.689
Natural Product Likeliness 3.517
NR-PPAR-gamma 0.046
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.021
Pgp-sub 0.003
HIA 0.012
CACO-2 -4.627
MDCK 0.0000265
BBB 0.772
PPB 0.795875
VDSS 1.362
FU 0.210319
CYP1A2-inh 0.209
CYP1A2-sub 0.369
CYP2c19-inh 0.189
CYP2c19-sub 0.695
CYP2c9-inh 0.051
CYP2c9-sub 0.09
CYP2d6-inh 0.058
CYP2d6-sub 0.263
CYP3a4-inh 0.615
CYP3a4-sub 0.275
CL 6.287
T12 0.262
hERG 0.061
Ames 0.017
ROA 0.097
SkinSen 0.747
Carcinogencity 0.099
EI 0.371
Respiratory 0.949
NR-Aromatase 0.021
Antiviral Yes
Prediction 0.915352