Chemoinformaics analysis of BETA-CARBOLINE-1-PROPIONIC-ACID


Molecular Weight 240.262 nRot 3
Heavy Atom Molecular Weight 228.166 nRig 16
Exact Molecular Weight 240.09 nRing 3
Solubility: LogS -3.501 nHRing 2
Solubility: LogP 1.983 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 13
No. of Oxygen atom 2 No. of Arom Bond 15
nHA 2 APOL 35.1855
nHD 2 BPOL 14.6165
QED 0.739
Synth 2.17
Natural Product Likeliness 0.518
NR-PPAR-gamma 0.954
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.016
CACO-2 -4.773
MDCK 0.0000144
BBB 0.13
PPB 0.864466
VDSS 0.431
FU 0.0663788
CYP1A2-inh 0.407
CYP1A2-sub 0.675
CYP2c19-inh 0.053
CYP2c19-sub 0.065
CYP2c9-inh 0.026
CYP2c9-sub 0.901
CYP2d6-inh 0.038
CYP2d6-sub 0.72
CYP3a4-inh 0.025
CYP3a4-sub 0.103
CL 2.016
T12 0.856
hERG 0.032
Ames 0.038
ROA 0.753
SkinSen 0.332
Carcinogencity 0.239
EI 0.66
Respiratory 0.983
NR-Aromatase 0.019
Antiviral Yes
Prediction 0.715872