Chemoinformaics analysis of 5-METHYLHEXYL 2-METHYLPROPANOATE


Molecular Weight 186.295 nRot 6
Heavy Atom Molecular Weight 164.119 nRig 31
Exact Molecular Weight 186.162 nRing 0
Solubility: LogS -0.621 nHRing 0
Solubility: LogP -1.885 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 0.039
Synth 6.176
Natural Product Likeliness 1.098
NR-PPAR-gamma 0.808
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.207
Pgp-sub 0.549
HIA 1
CACO-2 -6.328
MDCK 0.000415193
BBB 0.335
PPB 0.36944
VDSS -0.195
FU 0.101978
CYP1A2-inh 0
CYP1A2-sub 0.005
CYP2c19-inh 0.001
CYP2c19-sub 0.047
CYP2c9-inh 0
CYP2c9-sub 0.383
CYP2d6-inh 0
CYP2d6-sub 0.045
CYP3a4-inh 0.001
CYP3a4-sub 0
CL 0.451
T12 0.116
hERG 0.018
Ames 0.088
ROA 0.129
SkinSen 0.002
Carcinogencity 0.024
EI 0.001
Respiratory 0.006
NR-Aromatase 0.903
Antiviral No
Prediction 0.683841