Chemoinformaics analysis of Columbianetin acetate


Molecular Weight 288.299 nRot 2
Heavy Atom Molecular Weight 272.171 nRig 17
Exact Molecular Weight 288.1 nRing 3
Solubility: LogS -3.249 nHRing 2
Solubility: LogP 2.796 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 5 No. of Arom Bond 11
nHA 5 APOL 41.3987
nHD 0 BPOL 22.9953
QED 0.627
Synth 3.314
Natural Product Likeliness 2.119
NR-PPAR-gamma 0.305
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.464
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.611
MDCK 0.0000527
BBB 0.081
PPB 0.832129
VDSS 0.973
FU 0.191838
CYP1A2-inh 0.949
CYP1A2-sub 0.392
CYP2c19-inh 0.629
CYP2c19-sub 0.177
CYP2c9-inh 0.469
CYP2c9-sub 0.64
CYP2d6-inh 0.47
CYP2d6-sub 0.648
CYP3a4-inh 0.185
CYP3a4-sub 0.319
CL 8.675
T12 0.622
hERG 0.014
Ames 0.297
ROA 0.112
SkinSen 0.383
Carcinogencity 0.923
EI 0.036
Respiratory 0.851
NR-Aromatase 0.659
Antiviral Yes
Prediction 0.824708