Chemoinformaics analysis of 7-Hydroxy-3,6-bis(tigloyloxy)tropane


Molecular Weight 337.416 nRot 4
Heavy Atom Molecular Weight 310.2 nRig 13
Exact Molecular Weight 337.189 nRing 2
Solubility: LogS -2.103 nHRing 2
Solubility: LogP 1.509 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 24 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 2
No. of Carbon atom 18 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 6 APOL 53.1734
nHD 1 BPOL 34.0046
QED 0.62
Synth 5.153
Natural Product Likeliness 2.238
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.867
Pgp-sub 0.007
HIA 0.108
CACO-2 -4.659
MDCK 0.0000299
BBB 0.341
PPB 0.305477
VDSS 1.877
FU 0.43399
CYP1A2-inh 0.037
CYP1A2-sub 0.198
CYP2c19-inh 0.064
CYP2c19-sub 0.83
CYP2c9-inh 0.043
CYP2c9-sub 0.307
CYP2d6-inh 0.958
CYP2d6-sub 0.756
CYP3a4-inh 0.331
CYP3a4-sub 0.688
CL 11.263
T12 0.638
hERG 0.045
Ames 0.01
ROA 0.503
SkinSen 0.326
Carcinogencity 0.06
EI 0.014
Respiratory 0.809
NR-Aromatase 0.001
Antiviral Yes
Prediction 0.91458