Chemoinformaics analysis of METHYL 2-(1-HYDROXY-4-OXOCYCLOHEXA-2,5-DIEN-1-YL)ACETATE


Molecular Weight 182.175 nRot 2
Heavy Atom Molecular Weight 172.095 nRig 8
Exact Molecular Weight 182.058 nRing 1
Solubility: LogS -0.975 nHRing 0
Solubility: LogP 0.141 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 24.9059
nHD 1 BPOL 13.5041
QED 0.609
Synth 3.011
Natural Product Likeliness 1.947
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.253
CACO-2 -4.448
MDCK 0.0000229
BBB 0.997
PPB 0.500677
VDSS 0.549
FU 0.433068
CYP1A2-inh 0.027
CYP1A2-sub 0.255
CYP2c19-inh 0.048
CYP2c19-sub 0.418
CYP2c9-inh 0.017
CYP2c9-sub 0.212
CYP2d6-inh 0.028
CYP2d6-sub 0.106
CYP3a4-inh 0.007
CYP3a4-sub 0.174
CL 5.833
T12 0.908
hERG 0.013
Ames 0.036
ROA 0.864
SkinSen 0.937
Carcinogencity 0.91
EI 0.955
Respiratory 0.954
NR-Aromatase 0.391
Antiviral No
Prediction 0.902765