Chemoinformaics analysis of 5-Methylhexanenitrile 5-Methylhexanenitrile


Molecular Weight 111.188 nRot 3
Heavy Atom Molecular Weight 98.084 nRig 18
Exact Molecular Weight 111.105 nRing 0
Solubility: LogS -3.787 nHRing 0
Solubility: LogP 2.949 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 1 APOL 21.4583
nHD 0 BPOL 13.6117
QED 0.772
Synth 2.141
Natural Product Likeliness 0.881
NR-PPAR-gamma 0.901
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.777
Pgp-sub 0.01
HIA 0.009
CACO-2 -4.766
MDCK 0.0000187
BBB 0.014
PPB 0.935466
VDSS 0.69
FU 0.0872902
CYP1A2-inh 0.839
CYP1A2-sub 0.946
CYP2c19-inh 0.575
CYP2c19-sub 0.066
CYP2c9-inh 0.671
CYP2c9-sub 0.856
CYP2d6-inh 0.42
CYP2d6-sub 0.72
CYP3a4-inh 0.639
CYP3a4-sub 0.241
CL 6.095
T12 0.883
hERG 0.043
Ames 0.362
ROA 0.148
SkinSen 0.368
Carcinogencity 0.118
EI 0.554
Respiratory 0.144
NR-Aromatase 0.892
Antiviral No
Prediction 0.956067