Chemoinformaics analysis of APO-BETA-ERYTHROIDINE


Molecular Weight 241.29 nRot 0
Heavy Atom Molecular Weight 226.17 nRig 21
Exact Molecular Weight 241.11 nRing 4
Solubility: LogS -4.362 nHRing 3
Solubility: LogP 3.461 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 3 APOL 37.7559
nHD 0 BPOL 19.3621
QED 0.651
Synth 3.283
Natural Product Likeliness 0.634
NR-PPAR-gamma 0.818
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.991
Pgp-sub 0.004
HIA 0.007
CACO-2 -4.768
MDCK 0.0000311
BBB 0.331
PPB 0.945475
VDSS 1.002
FU 0.0486533
CYP1A2-inh 0.924
CYP1A2-sub 0.827
CYP2c19-inh 0.95
CYP2c19-sub 0.409
CYP2c9-inh 0.873
CYP2c9-sub 0.522
CYP2d6-inh 0.827
CYP2d6-sub 0.848
CYP3a4-inh 0.533
CYP3a4-sub 0.652
CL 5.648
T12 0.214
hERG 0.349
Ames 0.898
ROA 0.696
SkinSen 0.903
Carcinogencity 0.78
EI 0.056
Respiratory 0.415
NR-Aromatase 0.126
Antiviral No
Prediction 0.604951