Chemoinformaics analysis of 3-benzoyl-1-benzoyloxymethylcyclohexa-4,6-dien-2,3-diol


Molecular Weight 350.37 nRot 5
Heavy Atom Molecular Weight 332.226 nRig 20
Exact Molecular Weight 350.115 nRing 3
Solubility: LogS -3.851 nHRing 0
Solubility: LogP 2.899 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 51.0823
nHD 2 BPOL 21.5297
QED 0.639
Synth 3.293
Natural Product Likeliness 0.913
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.044
Pgp-sub 0.001
HIA 0.111
CACO-2 -4.841
MDCK 0.0000216
BBB 0.869
PPB 0.976554
VDSS 1.475
FU 0.0194411
CYP1A2-inh 0.536
CYP1A2-sub 0.106
CYP2c19-inh 0.386
CYP2c19-sub 0.152
CYP2c9-inh 0.704
CYP2c9-sub 0.106
CYP2d6-inh 0.899
CYP2d6-sub 0.096
CYP3a4-inh 0.347
CYP3a4-sub 0.331
CL 2.084
T12 0.762
hERG 0.03
Ames 0.821
ROA 0.794
SkinSen 0.898
Carcinogencity 0.568
EI 0.089
Respiratory 0.935
NR-Aromatase 0.4
Antiviral Yes
Prediction 0.601521