Chemoinformaics analysis of 3alpha-(3,4,5-Trimethoxybenzoyloxy)tropane


Molecular Weight 335.4 nRot 5
Heavy Atom Molecular Weight 310.2 nRig 1
Exact Molecular Weight 335.173 nRing 3
Solubility: LogS -3.271 nHRing 2
Solubility: LogP 3.578 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 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 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 6 APOL 51.8398
nHD 0 BPOL 34.6022
QED 0.455
Synth 2.283
Natural Product Likeliness 0.785
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.017
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.354
MDCK 0.0000232
BBB 0.993
PPB 0.569803
VDSS 1.189
FU 0.427509
CYP1A2-inh 0.954
CYP1A2-sub 0.868
CYP2c19-inh 0.685
CYP2c19-sub 0.86
CYP2c9-inh 0.361
CYP2c9-sub 0.721
CYP2d6-inh 0.025
CYP2d6-sub 0.248
CYP3a4-inh 0.162
CYP3a4-sub 0.215
CL 8.252
T12 0.497
hERG 0.04
Ames 0.008
ROA 0.036
SkinSen 0.822
Carcinogencity 0.079
EI 0.978
Respiratory 0.553
NR-Aromatase 0.012
Antiviral No
Prediction 0.610947