Chemoinformaics analysis of 4,8-DIMETHOXY-1-(2-METHOXYETHYL)-BETA-CARBOLINE


Molecular Weight 286.331 nRot 5
Heavy Atom Molecular Weight 268.187 nRig 15
Exact Molecular Weight 286.132 nRing 3
Solubility: LogS -2.309 nHRing 2
Solubility: LogP 2.169 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 13
No. of Oxygen atom 3 No. of Arom Bond 15
nHA 4 APOL 43.3283
nHD 1 BPOL 24.9757
QED 0.783
Synth 2.512
Natural Product Likeliness 0.525
NR-PPAR-gamma 0.846
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.036
Pgp-sub 0.946
HIA 0.006
CACO-2 -4.839
MDCK 0.0000157
BBB 0.712
PPB 0.830428
VDSS 1.029
FU 0.140255
CYP1A2-inh 0.986
CYP1A2-sub 0.982
CYP2c19-inh 0.815
CYP2c19-sub 0.808
CYP2c9-inh 0.553
CYP2c9-sub 0.818
CYP2d6-inh 0.695
CYP2d6-sub 0.879
CYP3a4-inh 0.739
CYP3a4-sub 0.883
CL 6.47
T12 0.644
hERG 0.025
Ames 0.558
ROA 0.963
SkinSen 0.407
Carcinogencity 0.728
EI 0.382
Respiratory 0.977
NR-Aromatase 0.882
Antiviral Yes
Prediction 0.779061