Chemoinformaics analysis of 1-[HYDROXY(4-HYDROXYPHENYL)METHYL]-6-METHOXYISOQUINOLIN-7-OL


Molecular Weight 297.31 nRot 3
Heavy Atom Molecular Weight 282.19 nRig 17
Exact Molecular Weight 297.1 nRing 3
Solubility: LogS -3.964 nHRing 1
Solubility: LogP 1.857 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 16
No. of Oxygen atom 4 No. of Arom Bond 17
nHA 5 APOL 42.6999
nHD 3 BPOL 17.9241
QED 0.692
Synth 2.806
Natural Product Likeliness 0.883
NR-PPAR-gamma 0.736
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.013
Pgp-sub 0.169
HIA 0.078
CACO-2 -4.803
MDCK 0.00000697
BBB 0.046
PPB 0.929565
VDSS 0.808
FU 0.0607507
CYP1A2-inh 0.341
CYP1A2-sub 0.771
CYP2c19-inh 0.228
CYP2c19-sub 0.368
CYP2c9-inh 0.414
CYP2c9-sub 0.918
CYP2d6-inh 0.553
CYP2d6-sub 0.815
CYP3a4-inh 0.122
CYP3a4-sub 0.677
CL 6.289
T12 0.816
hERG 0.054
Ames 0.473
ROA 0.16
SkinSen 0.864
Carcinogencity 0.127
EI 0.439
Respiratory 0.911
NR-Aromatase 0.886
Antiviral Yes
Prediction 0.841517