Chemoinformaics analysis of Tropine isobutyrate


Molecular Weight 211.305 nRot 2
Heavy Atom Molecular Weight 190.137 nRig 10
Exact Molecular Weight 211.157 nRing 2
Solubility: LogS -2.091 nHRing 2
Solubility: LogP 1.633 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 2
No. of Carbon atom 12 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 36.7467
nHD 0 BPOL 25.3813
QED 0.652
Synth 4.022
Natural Product Likeliness 1.087
NR-PPAR-gamma 0.013
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.389
HIA 0.003
CACO-2 -4.568
MDCK 0.0000771
BBB 0.755
PPB 0.413578
VDSS 1.816
FU 0.6248
CYP1A2-inh 0.03
CYP1A2-sub 0.084
CYP2c19-inh 0.026
CYP2c19-sub 0.913
CYP2c9-inh 0.005
CYP2c9-sub 0.302
CYP2d6-inh 0.558
CYP2d6-sub 0.865
CYP3a4-inh 0.033
CYP3a4-sub 0.631
CL 6.48
T12 0.223
hERG 0.109
Ames 0.052
ROA 0.007
SkinSen 0.925
Carcinogencity 0.33
EI 0.123
Respiratory 0.946
NR-Aromatase 0.001
Antiviral Yes
Prediction 0.692622