Chemoinformaics analysis of 5-METHYLHEXYL 2-METHYLBUTANOATE


Molecular Weight 200.322 nRot 7
Heavy Atom Molecular Weight 176.13 nRig 1
Exact Molecular Weight 200.178 nRing 0
Solubility: LogS -4.18 nHRing 0
Solubility: LogP 4.249 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 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 12 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 37.647
nHD 0 BPOL 26.681
QED 0.465
Synth 2.43
Natural Product Likeliness 0.703
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.296
MDCK 0.000024
BBB 0.792
PPB 0.799519
VDSS 1.083
FU 0.153335
CYP1A2-inh 0.957
CYP1A2-sub 0.529
CYP2c19-inh 0.763
CYP2c19-sub 0.769
CYP2c9-inh 0.736
CYP2c9-sub 0.527
CYP2d6-inh 0.03
CYP2d6-sub 0.106
CYP3a4-inh 0.17
CYP3a4-sub 0.294
CL 10.61
T12 0.28
hERG 0.043
Ames 0.006
ROA 0.063
SkinSen 0.696
Carcinogencity 0.124
EI 0.979
Respiratory 0.513
NR-Aromatase 0.009
Antiviral Yes
Prediction 0.68345