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


Molecular Weight 196.253 nRot 1
Heavy Atom Molecular Weight 184.157 nRig 1
Exact Molecular Weight 196.1 nRing 3
Solubility: LogS -7.042 nHRing 2
Solubility: LogP 8.871 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 15 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 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 0 No. of Arom Bond 15
nHA 1 APOL 31.9115
nHD 1 BPOL 13.7485
QED 0.196
Synth 1.755
Natural Product Likeliness 0.209
NR-PPAR-gamma 0.114
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.964
MDCK 0.0000112
BBB 0.109
PPB 0.971663
VDSS 3.112
FU 0.0131053
CYP1A2-inh 0.173
CYP1A2-sub 0.183
CYP2c19-inh 0.299
CYP2c19-sub 0.063
CYP2c9-inh 0.103
CYP2c9-sub 0.955
CYP2d6-inh 0.268
CYP2d6-sub 0.041
CYP3a4-inh 0.29
CYP3a4-sub 0.04
CL 4.655
T12 0.143
hERG 0.366
Ames 0.006
ROA 0.018
SkinSen 0.964
Carcinogencity 0.042
EI 0.949
Respiratory 0.893
NR-Aromatase 0.049
Antiviral Yes
Prediction 0.720716