Chemoinformaics analysis of 1-carboxy-beta-carboline


Molecular Weight 464.467 nRot 4
Heavy Atom Molecular Weight 436.243 nRig 24
Exact Molecular Weight 464.168 nRing 4
Solubility: LogS -3.611 nHRing 3
Solubility: LogP 1.42 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 61 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 3
No. of Carbon atom 23 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 10 APOL 65.1002
nHD 0 BPOL 41.9778
QED 0.258
Synth 5.453
Natural Product Likeliness 3.097
NR-PPAR-gamma 0.857
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 1
Pgp-sub 0
HIA 0.703
CACO-2 -4.989
MDCK 0.0000794
BBB 0.177
PPB 0.321074
VDSS 1.35
FU 0.401067
CYP1A2-inh 0.022
CYP1A2-sub 0.234
CYP2c19-inh 0.029
CYP2c19-sub 0.326
CYP2c9-inh 0.023
CYP2c9-sub 0.014
CYP2d6-inh 0.534
CYP2d6-sub 0.101
CYP3a4-inh 0.505
CYP3a4-sub 0.226
CL 10.836
T12 0.143
hERG 0.016
Ames 0.197
ROA 0.957
SkinSen 0.232
Carcinogencity 0.466
EI 0.013
Respiratory 0.813
NR-Aromatase 0.663
Antiviral Yes
Prediction 0.815107