Chemoinformaics analysis of ALIZARIN 1-METHYL ETHER


Molecular Weight 254.241 nRot 1
Heavy Atom Molecular Weight 244.161 nRig 18
Exact Molecular Weight 254.058 nRing 3
Solubility: LogS -4.792 nHRing 0
Solubility: LogP 3.084 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
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 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 34.9259
nHD 1 BPOL 13.5041
QED 0.723
Synth 2.007
Natural Product Likeliness 1.124
NR-PPAR-gamma 0.679
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.824
Pgp-sub 0
HIA 0.007
CACO-2 -4.754
MDCK 0.0000173
BBB 0.264
PPB 0.985563
VDSS 0.449
FU 0.016791
CYP1A2-inh 0.968
CYP1A2-sub 0.699
CYP2c19-inh 0.451
CYP2c19-sub 0.068
CYP2c9-inh 0.651
CYP2c9-sub 0.646
CYP2d6-inh 0.379
CYP2d6-sub 0.302
CYP3a4-inh 0.668
CYP3a4-sub 0.196
CL 6.287
T12 0.196
hERG 0.042
Ames 0.855
ROA 0.219
SkinSen 0.126
Carcinogencity 0.943
EI 0.975
Respiratory 0.062
NR-Aromatase 0.647
Antiviral Yes
Prediction 0.752603