Chemoinformaics analysis of Terbutylazine-2-hydroxy


Molecular Weight 211.269 nRot 3
Heavy Atom Molecular Weight 194.133 nRig 9
Exact Molecular Weight 211.143 nRing 1
Solubility: LogS -2.109 nHRing 1
Solubility: LogP 0.819 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 5 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 5 APOL 32.6675
nHD 3 BPOL 21.9125
QED 0.582
Synth 4.047
Natural Product Likeliness -0.508
NR-PPAR-gamma 0.001
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.871
HIA 1
CACO-2 -4.217
MDCK 0.000107324
BBB 0.855
PPB 0.142401
VDSS 0.994
FU 0.668785
CYP1A2-inh 0.018
CYP1A2-sub 0.966
CYP2c19-inh 0.05
CYP2c19-sub 0.039
CYP2c9-inh 0.001
CYP2c9-sub 0.017
CYP2d6-inh 0
CYP2d6-sub 0
CYP3a4-inh 0.023
CYP3a4-sub 0.939
CL 6.601
T12 0.926
hERG 0.641
Ames 0.101
ROA 0.359
SkinSen 0.945
Carcinogencity 0.952
EI 0.246
Respiratory 0.977
NR-Aromatase 0.001
Antiviral No
Prediction 0.870154