Chemoinformaics analysis of 1,2,3,4-Tetrahydro-beta-carboline-3-carboxylic acid


Molecular Weight 216.24 nRot 1
Heavy Atom Molecular Weight 204.144 nRig 7
Exact Molecular Weight 216.09 nRing 3
Solubility: LogS -4.214 nHRing 2
Solubility: LogP 3.994 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 2 No. of Arom Bond 10
nHA 2 APOL 31.8455
nHD 3 BPOL 14.0465
QED 0.529
Synth 1.356
Natural Product Likeliness -0.191
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.335
MDCK 0.0000254
BBB 0.207
PPB 0.961857
VDSS 1.319
FU 0.0384907
CYP1A2-inh 0.983
CYP1A2-sub 0.558
CYP2c19-inh 0.925
CYP2c19-sub 0.078
CYP2c9-inh 0.66
CYP2c9-sub 0.452
CYP2d6-inh 0.086
CYP2d6-sub 0.111
CYP3a4-inh 0.097
CYP3a4-sub 0.163
CL 11.3
T12 0.715
hERG 0.171
Ames 0.006
ROA 0.014
SkinSen 0.762
Carcinogencity 0.136
EI 0.991
Respiratory 0.103
NR-Aromatase 0.024
Antiviral No
Prediction 0.741101