Chemoinformaics analysis of 16-OXOPROMETAPHANINE


Molecular Weight 373.405 nRot 3
Heavy Atom Molecular Weight 350.221 nRig 22
Exact Molecular Weight 373.153 nRing 4
Solubility: LogS -2.982 nHRing 1
Solubility: LogP 0.636 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 50 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 27 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 6 APOL 54.6482
nHD 1 BPOL 31.7278
QED 0.864
Synth 4.383
Natural Product Likeliness 2.141
NR-PPAR-gamma 0.013
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.947
Pgp-sub 0.028
HIA 0.173
CACO-2 -4.721
MDCK 0.0000197
BBB 0.948
PPB 0.52384
VDSS 0.904
FU 0.395968
CYP1A2-inh 0.016
CYP1A2-sub 0.914
CYP2c19-inh 0.09
CYP2c19-sub 0.942
CYP2c9-inh 0.058
CYP2c9-sub 0.387
CYP2d6-inh 0.001
CYP2d6-sub 0.36
CYP3a4-inh 0.272
CYP3a4-sub 0.942
CL 5.199
T12 0.372
hERG 0.011
Ames 0.029
ROA 0.65
SkinSen 0.034
Carcinogencity 0.118
EI 0.011
Respiratory 0.039
NR-Aromatase 0.801
Antiviral Yes
Prediction 0.553284