Chemoinformaics analysis of 3-(4-Hydroxy-3-methoxy-phenyl)-acrylic acid octahydro-quinolizin-1-ylmethyl ester


Molecular Weight 345.439 nRot 5
Heavy Atom Molecular Weight 318.223 nRig 19
Exact Molecular Weight 345.194 nRing 3
Solubility: LogS -3.623 nHRing 2
Solubility: LogP 3.782 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 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 55.7114
nHD 1 BPOL 33.1366
QED 0.656
Synth 3.069
Natural Product Likeliness 0.731
NR-PPAR-gamma 0.062
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.089
Pgp-sub 0.848
HIA 0.012
CACO-2 -4.862
MDCK 0.0000418
BBB 0.851
PPB 0.790542
VDSS 1.811
FU 0.168438
CYP1A2-inh 0.134
CYP1A2-sub 0.894
CYP2c19-inh 0.108
CYP2c19-sub 0.855
CYP2c9-inh 0.016
CYP2c9-sub 0.117
CYP2d6-inh 0.981
CYP2d6-sub 0.912
CYP3a4-inh 0.057
CYP3a4-sub 0.507
CL 11.567
T12 0.853
hERG 0.748
Ames 0.074
ROA 0.297
SkinSen 0.961
Carcinogencity 0.636
EI 0.053
Respiratory 0.939
NR-Aromatase 0.501
Antiviral Yes
Prediction 0.812108