Chemoinformaics analysis of  3-Acetyl-7-Tigloyl-Lactone-Vilasinin


Molecular Weight 584.706 nRot 4
Heavy Atom Molecular Weight 540.354 nRig 33
Exact Molecular Weight 584.299 nRing 6
Solubility: LogS -4.604 nHRing 2
Solubility: LogP 2.805 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 86 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 2
No. of Carbon atom 33 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 9 APOL 91.6669
nHD 1 BPOL 54.5571
QED 0.299
Synth 5.694
Natural Product Likeliness 3.521
NR-PPAR-gamma 0.855
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 1
Pgp-sub 0.054
HIA 0.02
CACO-2 -5.078
MDCK 0.0000165
BBB 0.967
PPB 0.803786
VDSS 1.011
FU 0.119709
CYP1A2-inh 0.003
CYP1A2-sub 0.325
CYP2c19-inh 0.046
CYP2c19-sub 0.855
CYP2c9-inh 0.109
CYP2c9-sub 0.046
CYP2d6-inh 0.007
CYP2d6-sub 0.072
CYP3a4-inh 0.634
CYP3a4-sub 0.652
CL 10.973
T12 0.121
hERG 0.022
Ames 0.018
ROA 0.281
SkinSen 0.027
Carcinogencity 0.032
EI 0.049
Respiratory 0.556
NR-Aromatase 0.765
Antiviral Yes
Prediction 0.761715