Chemoinformaics analysis of 2-Methylbutyl hexanoate


Molecular Weight 186.295 nRot 7
Heavy Atom Molecular Weight 164.119 nRig 1
Exact Molecular Weight 186.162 nRing 0
Solubility: LogS -3.749 nHRing 0
Solubility: LogP 4.089 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 2.342
Natural Product Likeliness 0.595
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.148
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.38
MDCK 0.0000218
BBB 0.871
PPB 0.905874
VDSS 0.565
FU 0.0903457
CYP1A2-inh 0.953
CYP1A2-sub 0.529
CYP2c19-inh 0.535
CYP2c19-sub 0.572
CYP2c9-inh 0.523
CYP2c9-sub 0.447
CYP2d6-inh 0.061
CYP2d6-sub 0.102
CYP3a4-inh 0.146
CYP3a4-sub 0.208
CL 11.11
T12 0.777
hERG 0.039
Ames 0.009
ROA 0.061
SkinSen 0.919
Carcinogencity 0.255
EI 0.966
Respiratory 0.486
NR-Aromatase 0.009
Antiviral No
Prediction 0.683841