Chemoinformaics analysis of butyl ester with ester butyl glycolate (CAS) 1,2-


Molecular Weight 336.384 nRot 10
Heavy Atom Molecular Weight 312.192 nRig 9
Exact Molecular Weight 336.157 nRing 1
Solubility: LogS -4.302 nHRing 0
Solubility: LogP 3.852 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 6 APOL 50.875
nHD 0 BPOL 31.889
QED 0.371
Synth 1.95
Natural Product Likeliness -0.342
NR-PPAR-gamma 0.02
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.914
Pgp-sub 0
HIA 0.002
CACO-2 -4.563
MDCK 0.0000334
BBB 0.065
PPB 0.911346
VDSS 0.497
FU 0.0410037
CYP1A2-inh 0.979
CYP1A2-sub 0.184
CYP2c19-inh 0.945
CYP2c19-sub 0.064
CYP2c9-inh 0.897
CYP2c9-sub 0.143
CYP2d6-inh 0.497
CYP2d6-sub 0.079
CYP3a4-inh 0.55
CYP3a4-sub 0.128
CL 13.57
T12 0.688
hERG 0.146
Ames 0.008
ROA 0.002
SkinSen 0.844
Carcinogencity 0.128
EI 0.979
Respiratory 0.016
NR-Aromatase 0.071
Antiviral Yes
Prediction 0.759639