Chemoinformaics analysis of 1-benzoyloxymethyl-1,6-epoxycyclohexan-2,3,4,5-tetrol


Molecular Weight 296.275 nRot 3
Heavy Atom Molecular Weight 280.147 nRig 15
Exact Molecular Weight 296.09 nRing 3
Solubility: LogS -1.611 nHRing 1
Solubility: LogP -0.067 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 14 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 7 No. of Arom Bond 6
nHA 7 APOL 39.6627
nHD 4 BPOL 20.3913
QED 0.393
Synth 3.905
Natural Product Likeliness 1.764
NR-PPAR-gamma 0.016
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.055
HIA 0.906
CACO-2 -5.506
MDCK 0.00032231
BBB 0.726
PPB 0.355688
VDSS 0.455
FU 0.532516
CYP1A2-inh 0.028
CYP1A2-sub 0.057
CYP2c19-inh 0.01
CYP2c19-sub 0.124
CYP2c9-inh 0.002
CYP2c9-sub 0.135
CYP2d6-inh 0.003
CYP2d6-sub 0.183
CYP3a4-inh 0.004
CYP3a4-sub 0.037
CL 5.243
T12 0.534
hERG 0.039
Ames 0.063
ROA 0.022
SkinSen 0.038
Carcinogencity 0.03
EI 0.008
Respiratory 0.141
NR-Aromatase 0.013
Antiviral Yes
Prediction 0.731915