Chemoinformaics analysis of 3-METHYLBUTANENITRILE


Molecular Weight 83.134 nRot 1
Heavy Atom Molecular Weight 74.062 nRig 30
Exact Molecular Weight 83.0735 nRing 0
Solubility: LogS -4.376 nHRing 0
Solubility: LogP 2.922 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 0.45
Synth 4.7
Natural Product Likeliness 2.096
NR-PPAR-gamma 0.53
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.936
Pgp-sub 0.002
HIA 0.12
CACO-2 -4.869
MDCK 0.0000159
BBB 0.83
PPB 0.684488
VDSS 0.645
FU 0.265846
CYP1A2-inh 0.081
CYP1A2-sub 0.21
CYP2c19-inh 0.208
CYP2c19-sub 0.163
CYP2c9-inh 0.576
CYP2c9-sub 0.282
CYP2d6-inh 0.035
CYP2d6-sub 0.242
CYP3a4-inh 0.877
CYP3a4-sub 0.382
CL 15.376
T12 0.615
hERG 0.044
Ames 0.007
ROA 0.75
SkinSen 0.038
Carcinogencity 0.059
EI 0.009
Respiratory 0.903
NR-Aromatase 0.179
Antiviral No
Prediction 0.944861