Chemoinformaics analysis of SALACIA QUINONEMETHIDE


Molecular Weight 462.586 nRot 1
Heavy Atom Molecular Weight 428.314 nRig 28
Exact Molecular Weight 462.241 nRing 5
Solubility: LogS -5.038 nHRing 0
Solubility: LogP 4.917 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 68 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 5 APOL 75.111
nHD 1 BPOL 38.449
QED 0.317
Synth 4.853
Natural Product Likeliness 2.139
NR-PPAR-gamma 0.979
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.651
Pgp-sub 0.002
HIA 0.023
CACO-2 -5.053
MDCK 0.0000193
BBB 0.01
PPB 0.958578
VDSS 0.881
FU 0.0628531
CYP1A2-inh 0.416
CYP1A2-sub 0.949
CYP2c19-inh 0.317
CYP2c19-sub 0.806
CYP2c9-inh 0.533
CYP2c9-sub 0.718
CYP2d6-inh 0.535
CYP2d6-sub 0.388
CYP3a4-inh 0.792
CYP3a4-sub 0.885
CL 20.523
T12 0.128
hERG 0.003
Ames 0.19
ROA 0.452
SkinSen 0.032
Carcinogencity 0.616
EI 0.534
Respiratory 0.42
NR-Aromatase 0.896
Antiviral Yes
Prediction 0.806109