Chemoinformaics analysis of 4-Methylpentyl benzoate


Molecular Weight 206.285 nRot 5
Heavy Atom Molecular Weight 188.141 nRig 27
Exact Molecular Weight 206.131 nRing 1
Solubility: LogS -4.731 nHRing 0
Solubility: LogP 2.22 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 35.3163
nHD 0 BPOL 20.6617
QED 0.537
Synth 3.234
Natural Product Likeliness 0.929
NR-PPAR-gamma 0.786
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.013
Pgp-sub 0.006
HIA 0.005
CACO-2 -4.929
MDCK 0.0000172
BBB 0.252
PPB 0.914934
VDSS 0.585
FU 0.027056
CYP1A2-inh 0.849
CYP1A2-sub 0.928
CYP2c19-inh 0.621
CYP2c19-sub 0.567
CYP2c9-inh 0.639
CYP2c9-sub 0.657
CYP2d6-inh 0.062
CYP2d6-sub 0.787
CYP3a4-inh 0.697
CYP3a4-sub 0.408
CL 8.344
T12 0.396
hERG 0.2
Ames 0.712
ROA 0.795
SkinSen 0.044
Carcinogencity 0.309
EI 0.012
Respiratory 0.049
NR-Aromatase 0.907
Antiviral Yes
Prediction 0.613477