Chemoinformaics analysis of NCNUKSMLRPTJBC-NXTBLZEOSA-


Molecular Weight 438.429 nRot 4
Heavy Atom Molecular Weight 412.221 nRig 22
Exact Molecular Weight 438.153 nRing 4
Solubility: LogS -2.583 nHRing 2
Solubility: LogP -0.731 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 57 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 21 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 10 APOL 60.4266
nHD 5 BPOL 33.0274
QED 0.364
Synth 4.844
Natural Product Likeliness 1.837
NR-PPAR-gamma 0.286
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.997
HIA 0.884
CACO-2 -5.962
MDCK 0.000049
BBB 0.269
PPB 0.792817
VDSS 1.122
FU 0.182975
CYP1A2-inh 0.007
CYP1A2-sub 0.068
CYP2c19-inh 0.005
CYP2c19-sub 0.662
CYP2c9-inh 0.001
CYP2c9-sub 0.471
CYP2d6-inh 0
CYP2d6-sub 0.14
CYP3a4-inh 0.005
CYP3a4-sub 0.03
CL 1.384
T12 0.303
hERG 0.005
Ames 0.68
ROA 0.427
SkinSen 0.063
Carcinogencity 0.188
EI 0.007
Respiratory 0.035
NR-Aromatase 0.929
Antiviral Yes
Prediction 0.757909