Chemoinformaics analysis of 1-METHYL-9H-PYRIDO[3,4-B]INDOLE


Molecular Weight 182.226 nRot 0
Heavy Atom Molecular Weight 172.146 nRig 15
Exact Molecular Weight 182.084 nRing 3
Solubility: LogS -2.545 nHRing 2
Solubility: LogP 2.788 No. of Aliphatic Rings 0
Acid Count 0 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 14 No. of Aromatic Carbocycles 1
nHetero 2 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 12 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 13
No. of Oxygen atom 0 No. of Arom Bond 15
nHA 1 APOL 28.9079
nHD 1 BPOL 11.7421
QED 0.568
Synth 2.017
Natural Product Likeliness 0.307
NR-PPAR-gamma 0.041
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.005
Pgp-sub 0.005
HIA 0.005
CACO-2 -4.727
MDCK 0.0000215
BBB 0.937
PPB 0.861618
VDSS 1.43
FU 0.097569
CYP1A2-inh 0.989
CYP1A2-sub 0.944
CYP2c19-inh 0.6
CYP2c19-sub 0.632
CYP2c9-inh 0.172
CYP2c9-sub 0.839
CYP2d6-inh 0.797
CYP2d6-sub 0.886
CYP3a4-inh 0.584
CYP3a4-sub 0.39
CL 4.281
T12 0.416
hERG 0.03
Ames 0.813
ROA 0.953
SkinSen 0.662
Carcinogencity 0.494
EI 0.979
Respiratory 0.988
NR-Aromatase 0.746
Antiviral No
Prediction 0.619408