Chemoinformaics analysis of 8-AZABICYCLO[3.2.1]OCTAN-3-YL 3,4-DIMETHOXYBENZOATE


Molecular Weight 291.347 nRot 4
Heavy Atom Molecular Weight 270.179 nRig 16
Exact Molecular Weight 291.147 nRing 3
Solubility: LogS -2.6 nHRing 2
Solubility: LogP 2.255 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 5 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 16 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 5 APOL 45.0307
nHD 1 BPOL 27.7133
QED 0.861
Synth 3.686
Natural Product Likeliness 0.685
NR-PPAR-gamma 0.024
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.123
Pgp-sub 0.385
HIA 0.007
CACO-2 -4.63
MDCK 0.0000259
BBB 0.401
PPB 0.282611
VDSS 2.439
FU 0.453102
CYP1A2-inh 0.212
CYP1A2-sub 0.836
CYP2c19-inh 0.719
CYP2c19-sub 0.787
CYP2c9-inh 0.096
CYP2c9-sub 0.469
CYP2d6-inh 0.599
CYP2d6-sub 0.885
CYP3a4-inh 0.21
CYP3a4-sub 0.408
CL 8.473
T12 0.766
hERG 0.862
Ames 0.014
ROA 0.053
SkinSen 0.387
Carcinogencity 0.107
EI 0.015
Respiratory 0.924
NR-Aromatase 0.01
Antiviral Yes
Prediction 0.82456