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


Molecular Weight 307.346 nRot 4
Heavy Atom Molecular Weight 286.178 nRig 16
Exact Molecular Weight 307.142 nRing 3
Solubility: LogS -2.582 nHRing 2
Solubility: LogP 2.013 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 6 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 5 No. of Arom Bond 6
nHA 6 APOL 45.8327
nHD 1 BPOL 27.7133
QED 0.861
Synth 3.775
Natural Product Likeliness 0.394
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.014
Pgp-sub 0.556
HIA 0.013
CACO-2 -4.614
MDCK 0.0000526
BBB 0.939
PPB 0.752268
VDSS 1.69
FU 0.10104
CYP1A2-inh 0.042
CYP1A2-sub 0.132
CYP2c19-inh 0.153
CYP2c19-sub 0.887
CYP2c9-inh 0.031
CYP2c9-sub 0.832
CYP2d6-inh 0.959
CYP2d6-sub 0.662
CYP3a4-inh 0.033
CYP3a4-sub 0.815
CL 10.519
T12 0.857
hERG 0.304
Ames 0.017
ROA 0.005
SkinSen 0.304
Carcinogencity 0.461
EI 0.03
Respiratory 0.759
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.797224