Chemoinformaics analysis of 1-isobutyl-1,2,3,4-tetrahydro-beta-carboline


Molecular Weight 274.272 nRot 3
Heavy Atom Molecular Weight 260.16 nRig 15
Exact Molecular Weight 274.084 nRing 3
Solubility: LogS -3.843 nHRing 1
Solubility: LogP 3.057 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 13
No. of Oxygen atom 5 No. of Arom Bond 15
nHA 5 APOL 38.3951
nHD 1 BPOL 20.9889
QED 0.793
Synth 2.382
Natural Product Likeliness 1.197
NR-PPAR-gamma 0.721
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.976
Pgp-sub 0
HIA 0.01
CACO-2 -4.806
MDCK 0.0000306
BBB 0.114
PPB 0.868531
VDSS 0.796
FU 0.176304
CYP1A2-inh 0.947
CYP1A2-sub 0.976
CYP2c19-inh 0.674
CYP2c19-sub 0.868
CYP2c9-inh 0.592
CYP2c9-sub 0.896
CYP2d6-inh 0.18
CYP2d6-sub 0.865
CYP3a4-inh 0.433
CYP3a4-sub 0.599
CL 6.124
T12 0.672
hERG 0.034
Ames 0.542
ROA 0.728
SkinSen 0.651
Carcinogencity 0.573
EI 0.703
Respiratory 0.221
NR-Aromatase 0.85
Antiviral Yes
Prediction 0.729739