Chemoinformaics analysis of 2-HYDROXY-7-METHOXY-2H-1,4-BENZOXAZIN-3(4H)-ONE


Molecular Weight 195.174 nRot 1
Heavy Atom Molecular Weight 186.102 nRig 12
Exact Molecular Weight 195.053 nRing 2
Solubility: LogS -2.111 nHRing 1
Solubility: LogP 0.999 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 25.3391
nHD 2 BPOL 13.9389
QED 0.499
Synth 3.084
Natural Product Likeliness 0.783
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.253
HIA 0.011
CACO-2 -4.653
MDCK 0.000014
BBB 0.799
PPB 0.627842
VDSS 0.679
FU 0.4229
CYP1A2-inh 0.473
CYP1A2-sub 0.32
CYP2c19-inh 0.116
CYP2c19-sub 0.368
CYP2c9-inh 0.058
CYP2c9-sub 0.479
CYP2d6-inh 0.011
CYP2d6-sub 0.829
CYP3a4-inh 0.064
CYP3a4-sub 0.132
CL 7.031
T12 0.74
hERG 0.01
Ames 0.519
ROA 0.334
SkinSen 0.749
Carcinogencity 0.02
EI 0.614
Respiratory 0.539
NR-Aromatase 0.026
Antiviral No
Prediction 0.8836