Chemoinformaics analysis of 4-methyl-2-[(1z)-3-methylbuta-1,3-dienyl]oxolane


Molecular Weight 152.237 nRot 2
Heavy Atom Molecular Weight 136.109 nRig 7
Exact Molecular Weight 152.12 nRing 1
Solubility: LogS -2.55 nHRing 1
Solubility: LogP 2.703 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 28.1707
nHD 0 BPOL 17.7873
QED 0.552
Synth 4.287
Natural Product Likeliness 2.594
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.479
MDCK 0.0000369
BBB 0.925
PPB 0.666824
VDSS 1.474
FU 0.246643
CYP1A2-inh 0.133
CYP1A2-sub 0.332
CYP2c19-inh 0.05
CYP2c19-sub 0.893
CYP2c9-inh 0.029
CYP2c9-sub 0.191
CYP2d6-inh 0.007
CYP2d6-sub 0.689
CYP3a4-inh 0.026
CYP3a4-sub 0.378
CL 11.91
T12 0.579
hERG 0.033
Ames 0.855
ROA 0.095
SkinSen 0.959
Carcinogencity 0.745
EI 0.98
Respiratory 0.939
NR-Aromatase 0.017
Antiviral No
Prediction 0.918663