Chemoinformaics analysis of 1-Ethoxycarbonyl-beta-carboline


Molecular Weight 240.262 nRot 2
Heavy Atom Molecular Weight 228.166 nRig 16
Exact Molecular Weight 240.09 nRing 3
Solubility: LogS -3.461 nHRing 2
Solubility: LogP 2.825 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 4 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 14 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 35.1855
nHD 1 BPOL 16.3525
QED 0.701
Synth 2.09
Natural Product Likeliness -0.005
NR-PPAR-gamma 0.188
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.009
Pgp-sub 0
HIA 0.004
CACO-2 -4.919
MDCK 0.0000262
BBB 0.856
PPB 0.8761
VDSS 1.128
FU 0.084248
CYP1A2-inh 0.99
CYP1A2-sub 0.745
CYP2c19-inh 0.779
CYP2c19-sub 0.224
CYP2c9-inh 0.464
CYP2c9-sub 0.792
CYP2d6-inh 0.75
CYP2d6-sub 0.608
CYP3a4-inh 0.697
CYP3a4-sub 0.169
CL 4.612
T12 0.26
hERG 0.059
Ames 0.047
ROA 0.121
SkinSen 0.584
Carcinogencity 0.241
EI 0.969
Respiratory 0.968
NR-Aromatase 0.796
Antiviral Yes
Prediction 0.713924