Chemoinformaics analysis of 1,2,3,4-Tetrahydroisoquinoline


Molecular Weight 133.194 nRot 0
Heavy Atom Molecular Weight 122.106 nRig 11
Exact Molecular Weight 133.089 nRing 2
Solubility: LogS -2.055 nHRing 1
Solubility: LogP 1.679 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 1 APOL 23.4647
nHD 1 BPOL 11.6053
QED 0.528
Synth 2.799
Natural Product Likeliness 0.529
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.032
HIA 0.005
CACO-2 -4.551
MDCK 0.0000276
BBB 0.699
PPB 0.660043
VDSS 2.372
FU 0.237201
CYP1A2-inh 0.984
CYP1A2-sub 0.88
CYP2c19-inh 0.246
CYP2c19-sub 0.75
CYP2c9-inh 0.026
CYP2c9-sub 0.826
CYP2d6-inh 0.608
CYP2d6-sub 0.919
CYP3a4-inh 0.061
CYP3a4-sub 0.422
CL 8.075
T12 0.692
hERG 0.016
Ames 0.96
ROA 0.641
SkinSen 0.71
Carcinogencity 0.92
EI 0.976
Respiratory 0.543
NR-Aromatase 0.206
Antiviral No
Prediction 0.893226