Chemoinformaics analysis of 6-HYDROXY-1,2,3,4-TETRAHYDRO-BETA-CARBOLINE-3-CARBOXYLIC ACID


Molecular Weight 232.239 nRot 1
Heavy Atom Molecular Weight 220.143 nRig 16
Exact Molecular Weight 232.085 nRing 3
Solubility: LogS -2.87 nHRing 2
Solubility: LogP -1.493 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 5 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 3 No. of Arom Bond 10
nHA 3 APOL 32.6475
nHD 4 BPOL 14.0465
QED 0.59
Synth 3.105
Natural Product Likeliness 0.728
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.001
HIA 0.024
CACO-2 -6.002
MDCK 0.00000315
BBB 0.418
PPB 0.231789
VDSS 1.086
FU 0.722893
CYP1A2-inh 0.067
CYP1A2-sub 0.225
CYP2c19-inh 0.076
CYP2c19-sub 0.055
CYP2c9-inh 0.013
CYP2c9-sub 0.718
CYP2d6-inh 0.02
CYP2d6-sub 0.779
CYP3a4-inh 0.01
CYP3a4-sub 0.03
CL 6.098
T12 0.885
hERG 0.035
Ames 0.01
ROA 0.762
SkinSen 0.605
Carcinogencity 0.188
EI 0.024
Respiratory 0.746
NR-Aromatase 0.005
Antiviral No
Prediction 0.737748