Chemoinformaics analysis of 2-METHYLBUTANENITRILE


Molecular Weight 83.134 nRot 1
Heavy Atom Molecular Weight 74.062 nRig 0
Exact Molecular Weight 83.0735 nRing 0
Solubility: LogS -5.72 nHRing 0
Solubility: LogP 5.668 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 0.468
Synth 1.226
Natural Product Likeliness 0.244
NR-PPAR-gamma 0.019
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.402
MDCK 0.0000133
BBB 0.808
PPB 0.971401
VDSS 3.073
FU 0.0274242
CYP1A2-inh 0.945
CYP1A2-sub 0.43
CYP2c19-inh 0.591
CYP2c19-sub 0.445
CYP2c9-inh 0.343
CYP2c9-sub 0.911
CYP2d6-inh 0.068
CYP2d6-sub 0.108
CYP3a4-inh 0.113
CYP3a4-sub 0.094
CL 5.461
T12 0.221
hERG 0.1
Ames 0.008
ROA 0.06
SkinSen 0.891
Carcinogencity 0.058
EI 0.973
Respiratory 0.588
NR-Aromatase 0.012
Antiviral No
Prediction 0.944861