Chemoinformaics analysis of 7-HYDROXY-6-METHOXY-2-METHYL-3,4-DIHYDROISOQUINOLIN-1-ONE


Molecular Weight 207.229 nRot 1
Heavy Atom Molecular Weight 194.125 nRig 7
Exact Molecular Weight 207.09 nRing 2
Solubility: LogS -1.691 nHRing 1
Solubility: LogP 2.917 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 30.5443
nHD 1 BPOL 17.3557
QED 0.663
Synth 3.208
Natural Product Likeliness 1.199
NR-PPAR-gamma 0.935
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.006
HIA 0.011
CACO-2 -5.588
MDCK 0.0000211
BBB 0.091
PPB 0.977873
VDSS 0.422
FU 0.0429729
CYP1A2-inh 0.012
CYP1A2-sub 0.09
CYP2c19-inh 0.015
CYP2c19-sub 0.052
CYP2c9-inh 0.023
CYP2c9-sub 0.911
CYP2d6-inh 0.008
CYP2d6-sub 0.146
CYP3a4-inh 0.009
CYP3a4-sub 0.029
CL 7.696
T12 0.945
hERG 0.001
Ames 0.009
ROA 0.104
SkinSen 0.524
Carcinogencity 0.739
EI 0.136
Respiratory 0.545
NR-Aromatase 0.069
Antiviral No
Prediction 0.715777