Chemoinformaics analysis of 8-azabicyclo[3.2.1]oct-3-yl 4-hydroxy-3-methoxybenzoate


Molecular Weight 277.32 nRot 3
Heavy Atom Molecular Weight 258.168 nRig 16
Exact Molecular Weight 277.131 nRing 3
Solubility: LogS -2.268 nHRing 2
Solubility: LogP 1.847 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 2
No. of Carbon atom 15 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 42.0271
nHD 2 BPOL 23.9709
QED 0.825
Synth 3.824
Natural Product Likeliness 1.101
NR-PPAR-gamma 0.379
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.299
HIA 0.035
CACO-2 -4.669
MDCK 0.0000108
BBB 0.084
PPB 0.336527
VDSS 3.809
FU 0.585144
CYP1A2-inh 0.23
CYP1A2-sub 0.821
CYP2c19-inh 0.396
CYP2c19-sub 0.258
CYP2c9-inh 0.106
CYP2c9-sub 0.622
CYP2d6-inh 0.507
CYP2d6-sub 0.827
CYP3a4-inh 0.106
CYP3a4-sub 0.269
CL 11.323
T12 0.799
hERG 0.667
Ames 0.041
ROA 0.053
SkinSen 0.396
Carcinogencity 0.144
EI 0.019
Respiratory 0.885
NR-Aromatase 0.008
Antiviral Yes
Prediction 0.821627