Chemoinformaics analysis of Butyl butyryllactate


Molecular Weight 216.277 nRot 7
Heavy Atom Molecular Weight 196.117 nRig 2
Exact Molecular Weight 216.136 nRing 0
Solubility: LogS -2.22 nHRing 0
Solubility: LogP 2.775 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 34.9139
nHD 0 BPOL 25.2721
QED 0.483
Synth 2.433
Natural Product Likeliness -0.143
NR-PPAR-gamma 0.041
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.953
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.424
MDCK 0.000043
BBB 0.969
PPB 0.608766
VDSS 0.777
FU 0.528018
CYP1A2-inh 0.912
CYP1A2-sub 0.294
CYP2c19-inh 0.696
CYP2c19-sub 0.67
CYP2c9-inh 0.206
CYP2c9-sub 0.468
CYP2d6-inh 0.006
CYP2d6-sub 0.149
CYP3a4-inh 0.06
CYP3a4-sub 0.249
CL 9.012
T12 0.851
hERG 0.027
Ames 0.009
ROA 0.011
SkinSen 0.927
Carcinogencity 0.075
EI 0.961
Respiratory 0.071
NR-Aromatase 0.216
Antiviral No
Prediction 0.573379