Chemoinformaics analysis of 2,4-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one


Molecular Weight 181.147 nRot 0
Heavy Atom Molecular Weight 174.091 nRig 12
Exact Molecular Weight 181.038 nRing 2
Solubility: LogS -1.097 nHRing 1
Solubility: LogP 0.159 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 5 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 4 No. of Arom Bond 6
nHA 4 APOL 22.3356
nHD 2 BPOL 10.1964
QED 0.558
Synth 3.096
Natural Product Likeliness 1.18
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.062
HIA 0.035
CACO-2 -5.255
MDCK 0.0000194
BBB 0.966
PPB 0.102951
VDSS 0.647
FU 0.690561
CYP1A2-inh 0.229
CYP1A2-sub 0.61
CYP2c19-inh 0.042
CYP2c19-sub 0.432
CYP2c9-inh 0.021
CYP2c9-sub 0.879
CYP2d6-inh 0.003
CYP2d6-sub 0.455
CYP3a4-inh 0.008
CYP3a4-sub 0.175
CL 4.344
T12 0.609
hERG 0.006
Ames 0.773
ROA 0.445
SkinSen 0.509
Carcinogencity 0.698
EI 0.455
Respiratory 0.216
NR-Aromatase 0.617
Antiviral No
Prediction 0.875949