Chemoinformaics analysis of (1S)-((2R,4S,5R)-5-Ethylquinuclidin-2-yl)(quinolin-4-yl)methanol


Molecular Weight 296.414 nRot 3
Heavy Atom Molecular Weight 272.222 nRig 20
Exact Molecular Weight 296.189 nRing 5
Solubility: LogS -2.546 nHRing 4
Solubility: LogP 3.229 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 3
No. of Carbon atom 19 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 10
No. of Oxygen atom 1 No. of Arom Bond 11
nHA 3 APOL 50.735
nHD 1 BPOL 26.927
QED 0.943
Synth 4.331
Natural Product Likeliness 0.631
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.987
Pgp-sub 0.999
HIA 0.005
CACO-2 -4.701
MDCK 0.0000166
BBB 0.739
PPB 0.61535
VDSS 3.898
FU 0.400826
CYP1A2-inh 0.238
CYP1A2-sub 0.894
CYP2c19-inh 0.196
CYP2c19-sub 0.857
CYP2c9-inh 0.057
CYP2c9-sub 0.215
CYP2d6-inh 0.947
CYP2d6-sub 0.893
CYP3a4-inh 0.146
CYP3a4-sub 0.768
CL 7.25
T12 0.391
hERG 0.685
Ames 0.064
ROA 0.782
SkinSen 0.44
Carcinogencity 0.362
EI 0.128
Respiratory 0.966
NR-Aromatase 0.026
Antiviral No
Prediction 0.527246