Chemoinformaics analysis of (+)-erythratidinone


Molecular Weight 329.396 nRot 3
Heavy Atom Molecular Weight 306.212 nRig 21
Exact Molecular Weight 329.163 nRing 4
Solubility: LogS -2.516 nHRing 2
Solubility: LogP 1.754 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 47 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 1
No. of Carbon atom 19 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 5 APOL 51.3742
nHD 0 BPOL 30.8598
QED 0.85
Synth 4.18
Natural Product Likeliness 1.829
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.994
Pgp-sub 0.108
HIA 0.004
CACO-2 -4.788
MDCK 0.0000244
BBB 0.985
PPB 0.533542
VDSS 1.513
FU 0.274294
CYP1A2-inh 0.025
CYP1A2-sub 0.651
CYP2c19-inh 0.059
CYP2c19-sub 0.962
CYP2c9-inh 0.051
CYP2c9-sub 0.509
CYP2d6-inh 0.032
CYP2d6-sub 0.761
CYP3a4-inh 0.065
CYP3a4-sub 0.938
CL 10.332
T12 0.728
hERG 0.038
Ames 0.331
ROA 0.13
SkinSen 0.037
Carcinogencity 0.859
EI 0.009
Respiratory 0.934
NR-Aromatase 0.342
Antiviral No
Prediction 0.579703