Chemoinformaics analysis of Potassium isolespedezate


Molecular Weight 380.39 nRot 5
Heavy Atom Molecular Weight 363.254 nRig 14
Exact Molecular Weight 380.051 nRing 2
Solubility: LogS -0.385 nHRing 1
Solubility: LogP -1.414 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 9 No. of Arom Bond 6
nHA 9 APOL 86.6635
nHD 5 BPOL 22.2625
QED 0.283
Synth 4.069
Natural Product Likeliness 1.657
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.032
HIA 0.884
CACO-2 -5.936
MDCK 0.0000497
BBB 0.241
PPB 0.722616
VDSS 0.254
FU 0.291032
CYP1A2-inh 0.098
CYP1A2-sub 0.021
CYP2c19-inh 0.025
CYP2c19-sub 0.059
CYP2c9-inh 0.004
CYP2c9-sub 0.216
CYP2d6-inh 0.005
CYP2d6-sub 0.12
CYP3a4-inh 0.014
CYP3a4-sub 0.017
CL 1.668
T12 0.925
hERG 0.064
Ames 0.04
ROA 0.079
SkinSen 0.642
Carcinogencity 0.28
EI 0.174
Respiratory 0.024
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.619217