Chemoinformaics analysis of 2-HYDROXY-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-3-ONE


Molecular Weight 165.148 nRot 0
Heavy Atom Molecular Weight 158.092 nRig 12
Exact Molecular Weight 165.043 nRing 2
Solubility: LogS -2.225 nHRing 1
Solubility: LogP 0.714 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 7 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 21.5336
nHD 2 BPOL 10.1964
QED 0.582
Synth 2.893
Natural Product Likeliness 1.056
NR-PPAR-gamma 0.026
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.085
HIA 0.011
CACO-2 -5.02
MDCK 0.00000712
BBB 0.803
PPB 0.462588
VDSS 0.767
FU 0.47076
CYP1A2-inh 0.405
CYP1A2-sub 0.292
CYP2c19-inh 0.116
CYP2c19-sub 0.752
CYP2c9-inh 0.04
CYP2c9-sub 0.747
CYP2d6-inh 0.014
CYP2d6-sub 0.659
CYP3a4-inh 0.013
CYP3a4-sub 0.226
CL 2.373
T12 0.828
hERG 0.009
Ames 0.372
ROA 0.315
SkinSen 0.757
Carcinogencity 0.307
EI 0.395
Respiratory 0.693
NR-Aromatase 0.014
Antiviral No
Prediction 0.83711