Chemoinformaics analysis of 3-Methyl-1-nitrobutane


Molecular Weight 117.148 nRot 3
Heavy Atom Molecular Weight 106.06 nRig 1
Exact Molecular Weight 117.079 nRing 0
Solubility: LogS -1.824 nHRing 0
Solubility: LogP 1.957 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 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 2 No. of Arom Bond 0
nHA 2 APOL 18.3887
nHD 0 BPOL 12.2013
QED 0.413
Synth 2.734
Natural Product Likeliness -0.072
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.006
HIA 0.003
CACO-2 -4.201
MDCK 0.000235261
BBB 0.965
PPB 0.611694
VDSS 0.807
FU 0.456951
CYP1A2-inh 0.783
CYP1A2-sub 0.411
CYP2c19-inh 0.382
CYP2c19-sub 0.8
CYP2c9-inh 0.083
CYP2c9-sub 0.731
CYP2d6-inh 0.01
CYP2d6-sub 0.503
CYP3a4-inh 0.019
CYP3a4-sub 0.181
CL 8.481
T12 0.715
hERG 0.043
Ames 0.489
ROA 0.406
SkinSen 0.881
Carcinogencity 0.588
EI 0.987
Respiratory 0.843
NR-Aromatase 0.004
Antiviral No
Prediction 0.954665