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


Molecular Weight 305.374 nRot 4
Heavy Atom Molecular Weight 282.19 nRig 0
Exact Molecular Weight 305.163 nRing 3
Solubility: LogS -5.322 nHRing 2
Solubility: LogP 5.377 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 2
No. of Carbon atom 17 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 48.0342
nHD 0 BPOL 30.8598
QED 0.492
Synth 2.186
Natural Product Likeliness 1.113
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.316
MDCK 0.0000128
BBB 0.805
PPB 0.964878
VDSS 2.757
FU 0.0303218
CYP1A2-inh 0.956
CYP1A2-sub 0.604
CYP2c19-inh 0.553
CYP2c19-sub 0.699
CYP2c9-inh 0.51
CYP2c9-sub 0.818
CYP2d6-inh 0.082
CYP2d6-sub 0.08
CYP3a4-inh 0.093
CYP3a4-sub 0.143
CL 7.2
T12 0.213
hERG 0.045
Ames 0.007
ROA 0.047
SkinSen 0.754
Carcinogencity 0.06
EI 0.98
Respiratory 0.506
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.724863