Chemoinformaics analysis of Butyl 3-methylhexanoate


Molecular Weight 186.295 nRot 7
Heavy Atom Molecular Weight 164.119 nRig 1
Exact Molecular Weight 186.162 nRing 0
Solubility: LogS -4.256 nHRing 0
Solubility: LogP 4.009 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 13 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 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 2 No. of Arom Bond 0
nHA 2 APOL 34.6434
nHD 0 BPOL 24.6746
QED 0.451
Synth 2.454
Natural Product Likeliness 0.469
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.218
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.353
MDCK 0.000029
BBB 0.812
PPB 0.921319
VDSS 0.578
FU 0.0822202
CYP1A2-inh 0.975
CYP1A2-sub 0.55
CYP2c19-inh 0.759
CYP2c19-sub 0.635
CYP2c9-inh 0.614
CYP2c9-sub 0.654
CYP2d6-inh 0.033
CYP2d6-sub 0.114
CYP3a4-inh 0.11
CYP3a4-sub 0.18
CL 12.716
T12 0.703
hERG 0.058
Ames 0.005
ROA 0.059
SkinSen 0.93
Carcinogencity 0.279
EI 0.984
Respiratory 0.205
NR-Aromatase 0.008
Antiviral No
Prediction 0.682841