Chemoinformaics analysis of (1S)-1-METHYL-1,2,3,4-TETRAHYDROISOQUINOLINE-6,7-DIOL


Molecular Weight 179.219 nRot 0
Heavy Atom Molecular Weight 166.115 nRig 11
Exact Molecular Weight 179.095 nRing 2
Solubility: LogS -1.545 nHRing 1
Solubility: LogP 0.306 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 3 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 10 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 3 APOL 28.0723
nHD 3 BPOL 13.6117
QED 0.526
Synth 3.075
Natural Product Likeliness 1.747
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.061
HIA 0.008
CACO-2 -4.838
MDCK 0.00000744
BBB 0.036
PPB 0.23431
VDSS 1.977
FU 0.74294
CYP1A2-inh 0.042
CYP1A2-sub 0.411
CYP2c19-inh 0.031
CYP2c19-sub 0.1
CYP2c9-inh 0.004
CYP2c9-sub 0.14
CYP2d6-inh 0.098
CYP2d6-sub 0.867
CYP3a4-inh 0.003
CYP3a4-sub 0.238
CL 15.613
T12 0.843
hERG 0.058
Ames 0.709
ROA 0.31
SkinSen 0.916
Carcinogencity 0.079
EI 0.028
Respiratory 0.47
NR-Aromatase 0.01
Antiviral No
Prediction 0.874997