Chemoinformaics analysis of 4-methoxy-1-vinyl-?-carboline


Molecular Weight 224.263 nRot 2
Heavy Atom Molecular Weight 212.167 nRig 16
Exact Molecular Weight 224.095 nRing 3
Solubility: LogS -3.193 nHRing 2
Solubility: LogP 2.985 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 3 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 1 No. of Arom Bond 15
nHA 2 APOL 34.3835
nHD 1 BPOL 15.4845
QED 0.724
Synth 2.592
Natural Product Likeliness 0.954
NR-PPAR-gamma 0.955
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.028
Pgp-sub 0.002
HIA 0.005
CACO-2 -4.938
MDCK 0.0000162
BBB 0.894
PPB 0.908643
VDSS 1.116
FU 0.0715381
CYP1A2-inh 0.994
CYP1A2-sub 0.956
CYP2c19-inh 0.594
CYP2c19-sub 0.632
CYP2c9-inh 0.686
CYP2c9-sub 0.929
CYP2d6-inh 0.781
CYP2d6-sub 0.901
CYP3a4-inh 0.598
CYP3a4-sub 0.484
CL 6.196
T12 0.475
hERG 0.032
Ames 0.316
ROA 0.974
SkinSen 0.897
Carcinogencity 0.864
EI 0.977
Respiratory 0.985
NR-Aromatase 0.777
Antiviral No
Prediction 0.672454