Chemoinformaics analysis of C SENECIONINE-N-OXIDE


Molecular Weight 351.399 nRot 0
Heavy Atom Molecular Weight 326.199 nRig 22
Exact Molecular Weight 351.168 nRing 3
Solubility: LogS -0.781 nHRing 3
Solubility: LogP 0.92 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 2
No. of Carbon atom 18 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 52.6418
nHD 1 BPOL 32.2962
QED 0.232
Synth 5.694
Natural Product Likeliness 3.365
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.994
HIA 0.954
CACO-2 -5.347
MDCK 0.000246675
BBB 0.507
PPB 0.18571
VDSS 0.757
FU 0.696088
CYP1A2-inh 0.019
CYP1A2-sub 0.104
CYP2c19-inh 0.03
CYP2c19-sub 0.207
CYP2c9-inh 0.009
CYP2c9-sub 0.231
CYP2d6-inh 0.01
CYP2d6-sub 0.136
CYP3a4-inh 0.045
CYP3a4-sub 0.424
CL 9.56
T12 0.944
hERG 0.006
Ames 0.007
ROA 0.909
SkinSen 0.119
Carcinogencity 0.95
EI 0.023
Respiratory 0.398
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.802572