Chemoinformaics analysis of 9H-Pyrido[3,4-b]indole-1-carboxylic acid


Molecular Weight 212.208 nRot 1
Heavy Atom Molecular Weight 204.144 nRig 16
Exact Molecular Weight 212.059 nRing 3
Solubility: LogS -3.04 nHRing 2
Solubility: LogP 1.636 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 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 13
No. of Oxygen atom 2 No. of Arom Bond 15
nHA 2 APOL 29.1783
nHD 2 BPOL 10.6037
QED 0.651
Synth 2.1
Natural Product Likeliness 0.261
NR-PPAR-gamma 0.566
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.054
CACO-2 -4.99
MDCK 0.00000913
BBB 0.476
PPB 0.79351
VDSS 0.539
FU 0.148976
CYP1A2-inh 0.426
CYP1A2-sub 0.145
CYP2c19-inh 0.061
CYP2c19-sub 0.057
CYP2c9-inh 0.132
CYP2c9-sub 0.253
CYP2d6-inh 0.154
CYP2d6-sub 0.151
CYP3a4-inh 0.037
CYP3a4-sub 0.07
CL 1.249
T12 0.688
hERG 0.041
Ames 0.027
ROA 0.975
SkinSen 0.515
Carcinogencity 0.096
EI 0.979
Respiratory 0.987
NR-Aromatase 0.015
Antiviral No
Prediction 0.635828