Chemoinformaics analysis of Butanamide, N-(1,1-dimethylethyl)-3,3-dimethyl-


Molecular Weight 171.284 nRot 1
Heavy Atom Molecular Weight 150.116 nRig 1
Exact Molecular Weight 171.162 nRing 0
Solubility: LogS -2.426 nHRing 0
Solubility: LogP 2.638 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 32.6047
nHD 1 BPOL 22.5053
QED 0.644
Synth 2.182
Natural Product Likeliness -1.077
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.008
Pgp-sub 0.001
HIA 0.035
CACO-2 -4.427
MDCK 0.0000171
BBB 0.978
PPB 0.799521
VDSS 1.188
FU 0.364174
CYP1A2-inh 0.043
CYP1A2-sub 0.354
CYP2c19-inh 0.348
CYP2c19-sub 0.898
CYP2c9-inh 0.039
CYP2c9-sub 0.759
CYP2d6-inh 0.046
CYP2d6-sub 0.754
CYP3a4-inh 0.031
CYP3a4-sub 0.313
CL 5.027
T12 0.77
hERG 0.008
Ames 0.004
ROA 0.069
SkinSen 0.245
Carcinogencity 0.032
EI 0.922
Respiratory 0.071
NR-Aromatase 0.003
Antiviral No
Prediction 0.838933