Chemoinformaics analysis of Phenazine methosulfate


Molecular Weight 306.343 nRot 1
Heavy Atom Molecular Weight 292.231 nRig 16
Exact Molecular Weight 306.067 nRing 3
Solubility: LogS -2.28 nHRing 1
Solubility: LogP 2.365 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 14
No. of Oxygen atom 4 No. of Arom Bond 16
nHA 5 APOL 41.0231
nHD 0 BPOL 26.1549
QED 0.397
Synth 2.214
Natural Product Likeliness -0.121
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.999
HIA 0.015
CACO-2 -4.942
MDCK 0.0000302
BBB 0.989
PPB 0.902925
VDSS 0.606
FU 0.0441673
CYP1A2-inh 0.987
CYP1A2-sub 0.951
CYP2c19-inh 0.038
CYP2c19-sub 0.837
CYP2c9-inh 0.007
CYP2c9-sub 0.068
CYP2d6-inh 0.956
CYP2d6-sub 0.741
CYP3a4-inh 0.026
CYP3a4-sub 0.288
CL 4.661
T12 0.71
hERG 0.015
Ames 0.912
ROA 0.212
SkinSen 0.076
Carcinogencity 0.896
EI 0.99
Respiratory 0.538
NR-Aromatase 0.236
Antiviral Yes
Prediction 0.751493