Chemoinformaics analysis of Tropine nonanoate


Molecular Weight 281.44 nRot 8
Heavy Atom Molecular Weight 250.192 nRig 10
Exact Molecular Weight 281.235 nRing 2
Solubility: LogS -4.162 nHRing 2
Solubility: LogP 3.984 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 31 No. of Saturated Hetero Cycles 2
No. of Carbon atom 17 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 51.7646
nHD 0 BPOL 35.4134
QED 0.499
Synth 3.646
Natural Product Likeliness 0.825
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.506
Pgp-sub 0.135
HIA 0.003
CACO-2 -4.585
MDCK 0.0000391
BBB 0.558
PPB 0.747908
VDSS 2.569
FU 0.277611
CYP1A2-inh 0.065
CYP1A2-sub 0.173
CYP2c19-inh 0.136
CYP2c19-sub 0.845
CYP2c9-inh 0.027
CYP2c9-sub 0.216
CYP2d6-inh 0.958
CYP2d6-sub 0.835
CYP3a4-inh 0.137
CYP3a4-sub 0.541
CL 9.173
T12 0.322
hERG 0.889
Ames 0.007
ROA 0.056
SkinSen 0.919
Carcinogencity 0.13
EI 0.022
Respiratory 0.934
NR-Aromatase 0.004
Antiviral Yes
Prediction 0.596526