Chemoinformaics analysis of DIHYDROPARTHENOLIDE


Molecular Weight 250.338 nRot 0
Heavy Atom Molecular Weight 228.162 nRig 17
Exact Molecular Weight 250.157 nRing 3
Solubility: LogS -4.056 nHRing 2
Solubility: LogP 4.019 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 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.007
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.58
MDCK 0.0000253
BBB 0.481
PPB 0.886612
VDSS 1.94
FU 0.138439
CYP1A2-inh 0.118
CYP1A2-sub 0.343
CYP2c19-inh 0.069
CYP2c19-sub 0.78
CYP2c9-inh 0.04
CYP2c9-sub 0.084
CYP2d6-inh 0.021
CYP2d6-sub 0.253
CYP3a4-inh 0.407
CYP3a4-sub 0.293
CL 18.298
T12 0.09
hERG 0.032
Ames 0.02
ROA 0.531
SkinSen 0.284
Carcinogencity 0.461
EI 0.029
Respiratory 0.591
NR-Aromatase 0.018
Antiviral Yes
Prediction 0.915352