Chemoinformaics analysis of 1-(4-Hydroxybenzoyl)-6,7-dimethoxyisoquinoline


Molecular Weight 309.321 nRot 4
Heavy Atom Molecular Weight 294.201 nRig 18
Exact Molecular Weight 309.1 nRing 3
Solubility: LogS -3.773 nHRing 1
Solubility: LogP 2.635 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 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 18 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 44.3699
nHD 1 BPOL 20.5281
QED 0.75
Synth 2.07
Natural Product Likeliness 0.295
NR-PPAR-gamma 0.014
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.002
HIA 0.005
CACO-2 -4.744
MDCK 0.000019
BBB 0.26
PPB 0.960068
VDSS 0.735
FU 0.0261016
CYP1A2-inh 0.894
CYP1A2-sub 0.909
CYP2c19-inh 0.734
CYP2c19-sub 0.094
CYP2c9-inh 0.513
CYP2c9-sub 0.883
CYP2d6-inh 0.123
CYP2d6-sub 0.857
CYP3a4-inh 0.715
CYP3a4-sub 0.479
CL 11.336
T12 0.804
hERG 0.268
Ames 0.855
ROA 0.22
SkinSen 0.19
Carcinogencity 0.855
EI 0.308
Respiratory 0.895
NR-Aromatase 0.891
Antiviral Yes
Prediction 0.816391