Chemoinformaics analysis of 2-METHYLBUTYRONITRILE


Molecular Weight 83.134 nRot 1
Heavy Atom Molecular Weight 74.062 nRig 1
Exact Molecular Weight 83.0735 nRing 0
Solubility: LogS -0.921 nHRing 0
Solubility: LogP 1.053 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 15 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 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 15.4511
nHD 0 BPOL 9.59886
QED 0.472
Synth 3.307
Natural Product Likeliness -1.343
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.384
MDCK 0.0000488
BBB 0.997
PPB 0.255245
VDSS 1.007
FU 0.747016
CYP1A2-inh 0.785
CYP1A2-sub 0.779
CYP2c19-inh 0.053
CYP2c19-sub 0.313
CYP2c9-inh 0.028
CYP2c9-sub 0.467
CYP2d6-inh 0.012
CYP2d6-sub 0.153
CYP3a4-inh 0.016
CYP3a4-sub 0.282
CL 9.887
T12 0.835
hERG 0.011
Ames 0.241
ROA 0.966
SkinSen 0.447
Carcinogencity 0.586
EI 0.991
Respiratory 0.977
NR-Aromatase 0.003
Antiviral No
Prediction 0.944861