Chemoinformaics analysis of 1(3H)-Isobenzofuranone, 7-hydroxy-5-methoxy-


Molecular Weight 180.159 nRot 1
Heavy Atom Molecular Weight 172.095 nRig 10
Exact Molecular Weight 180.042 nRing 2
Solubility: LogS -2.25 nHRing 1
Solubility: LogP 2.244 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 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 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 23.5723
nHD 1 BPOL 12.3657
QED 0.703
Synth 2.777
Natural Product Likeliness 0.728
NR-PPAR-gamma 0.804
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.004
HIA 0.013
CACO-2 -4.751
MDCK 0.00000955
BBB 0.048
PPB 0.959822
VDSS 0.625
FU 0.0907251
CYP1A2-inh 0.877
CYP1A2-sub 0.848
CYP2c19-inh 0.046
CYP2c19-sub 0.065
CYP2c9-inh 0.277
CYP2c9-sub 0.798
CYP2d6-inh 0.572
CYP2d6-sub 0.691
CYP3a4-inh 0.055
CYP3a4-sub 0.113
CL 13.619
T12 0.876
hERG 0.016
Ames 0.021
ROA 0.777
SkinSen 0.833
Carcinogencity 0.761
EI 0.942
Respiratory 0.62
NR-Aromatase 0.04
Antiviral No
Prediction 0.871502