Chemoinformaics analysis of methyl 9H-pyrido[3,4-b]indole-1-carboxylate


Molecular Weight 226.235 nRot 1
Heavy Atom Molecular Weight 216.155 nRig 16
Exact Molecular Weight 226.074 nRing 3
Solubility: LogS -3.153 nHRing 2
Solubility: LogP 2.313 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 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 3 APOL 32.1819
nHD 1 BPOL 14.3461
QED 0.648
Synth 2.107
Natural Product Likeliness 0.223
NR-PPAR-gamma 0.11
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.923
MDCK 0.0000214
BBB 0.961
PPB 0.846982
VDSS 0.804
FU 0.134258
CYP1A2-inh 0.991
CYP1A2-sub 0.931
CYP2c19-inh 0.702
CYP2c19-sub 0.34
CYP2c9-inh 0.3
CYP2c9-sub 0.865
CYP2d6-inh 0.692
CYP2d6-sub 0.739
CYP3a4-inh 0.692
CYP3a4-sub 0.194
CL 5.178
T12 0.515
hERG 0.034
Ames 0.205
ROA 0.533
SkinSen 0.664
Carcinogencity 0.246
EI 0.964
Respiratory 0.978
NR-Aromatase 0.579
Antiviral Yes
Prediction 0.688192