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


Molecular Weight 133.194 nRot 0
Heavy Atom Molecular Weight 122.106 nRig 11
Exact Molecular Weight 133.089 nRing 2
Solubility: LogS -2.232 nHRing 1
Solubility: LogP 2.423 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 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 0.571
Synth 1.908
Natural Product Likeliness -0.222
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.11
HIA 0.004
CACO-2 -4.354
MDCK 0.0000291
BBB 0.819
PPB 0.850811
VDSS 3.648
FU 0.168987
CYP1A2-inh 0.929
CYP1A2-sub 0.913
CYP2c19-inh 0.505
CYP2c19-sub 0.316
CYP2c9-inh 0.101
CYP2c9-sub 0.735
CYP2d6-inh 0.317
CYP2d6-sub 0.902
CYP3a4-inh 0.066
CYP3a4-sub 0.194
CL 8.556
T12 0.691
hERG 0.026
Ames 0.744
ROA 0.279
SkinSen 0.924
Carcinogencity 0.64
EI 0.98
Respiratory 0.953
NR-Aromatase 0.023
Antiviral No
Prediction 0.893226