Chemoinformaics analysis of 9H-Pyrido[2,3-b]indole


Molecular Weight 168.199 nRot 0
Heavy Atom Molecular Weight 160.135 nRig 0
Exact Molecular Weight 168.069 nRing 3
Solubility: LogS -3.06 nHRing 2
Solubility: LogP 3.173 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 2 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 11 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 25.9043
nHD 1 BPOL 9.73566
QED 0.122
Synth 2.291
Natural Product Likeliness 0.057
NR-PPAR-gamma 0.026
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.465
Pgp-sub 0.001
HIA 0
CACO-2 -4.735
MDCK 0.0000144
BBB 0.001
PPB 0.878902
VDSS 0.554
FU 0.0389054
CYP1A2-inh 0.006
CYP1A2-sub 0.049
CYP2c19-inh 0.06
CYP2c19-sub 0.046
CYP2c9-inh 0.175
CYP2c9-sub 0.002
CYP2d6-inh 0
CYP2d6-sub 0.002
CYP3a4-inh 0.029
CYP3a4-sub 0.057
CL 4.647
T12 0.219
hERG 0.997
Ames 0.034
ROA 0.047
SkinSen 0.964
Carcinogencity 0.612
EI 0.968
Respiratory 0.002
NR-Aromatase 0.688
Antiviral No
Prediction 0.624229