Chemoinformaics analysis of N-METHOXY-1-VINYL-BETA-CARBOLINE


Molecular Weight 224.263 nRot 2
Heavy Atom Molecular Weight 212.167 nRig 16
Exact Molecular Weight 224.095 nRing 3
Solubility: LogS -3.935 nHRing 2
Solubility: LogP 2.779 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 3 APOL 34.3835
nHD 0 BPOL 15.4845
QED 0.669
Synth 2.789
Natural Product Likeliness 0.371
NR-PPAR-gamma 0.917
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.185
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.597
MDCK 0.0000262
BBB 0.943
PPB 0.930038
VDSS 0.827
FU 0.03593
CYP1A2-inh 0.993
CYP1A2-sub 0.86
CYP2c19-inh 0.717
CYP2c19-sub 0.815
CYP2c9-inh 0.564
CYP2c9-sub 0.737
CYP2d6-inh 0.395
CYP2d6-sub 0.901
CYP3a4-inh 0.317
CYP3a4-sub 0.563
CL 4.863
T12 0.452
hERG 0.031
Ames 0.964
ROA 0.238
SkinSen 0.115
Carcinogencity 0.93
EI 0.952
Respiratory 0.72
NR-Aromatase 0.892
Antiviral No
Prediction 0.661704