Chemoinformaics analysis of 2,3-Dihydroxy-2,4-cyclopentadien-1-one


Molecular Weight 112.084 nRot 0
Heavy Atom Molecular Weight 108.052 nRig 8
Exact Molecular Weight 112.016 nRing 1
Solubility: LogS -1.21 nHRing 0
Solubility: LogP -0.298 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 12 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 4 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 13.4232
nHD 2 BPOL 4.88083
QED 0.396
Synth 2.558
Natural Product Likeliness 0.763
NR-PPAR-gamma 0.015
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.158
Pgp-sub 0
HIA 0.041
CACO-2 -4.505
MDCK 0.0000417
BBB 0.71
PPB 0.567599
VDSS 0.325
FU 0.545062
CYP1A2-inh 0.179
CYP1A2-sub 0.337
CYP2c19-inh 0.05
CYP2c19-sub 0.098
CYP2c9-inh 0.01
CYP2c9-sub 0.393
CYP2d6-inh 0.003
CYP2d6-sub 0.2
CYP3a4-inh 0.005
CYP3a4-sub 0.219
CL 6.738
T12 0.582
hERG 0.021
Ames 0.918
ROA 0.192
SkinSen 0.858
Carcinogencity 0.214
EI 0.992
Respiratory 0.443
NR-Aromatase 0.056
Antiviral No
Prediction 0.950261