Chemoinformaics analysis of 5-Meodimethyl trypthopan


Molecular Weight 218.3 nRot 4
Heavy Atom Molecular Weight 200.156 nRig 10
Exact Molecular Weight 218.142 nRing 2
Solubility: LogS -1.88 nHRing 1
Solubility: LogP 2.303 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 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 9
No. of Oxygen atom 1 No. of Arom Bond 10
nHA 2 APOL 36.7143
nHD 1 BPOL 22.0737
QED 0.852
Synth 1.954
Natural Product Likeliness -0.326
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.045
Pgp-sub 0.203
HIA 0.004
CACO-2 -4.581
MDCK 0.00000861
BBB 0.994
PPB 0.498433
VDSS 2.716
FU 0.546788
CYP1A2-inh 0.351
CYP1A2-sub 0.968
CYP2c19-inh 0.046
CYP2c19-sub 0.944
CYP2c9-inh 0.004
CYP2c9-sub 0.847
CYP2d6-inh 0.817
CYP2d6-sub 0.947
CYP3a4-inh 0.016
CYP3a4-sub 0.299
CL 7.847
T12 0.684
hERG 0.271
Ames 0.023
ROA 0.939
SkinSen 0.909
Carcinogencity 0.05
EI 0.081
Respiratory 0.978
NR-Aromatase 0.076
Antiviral No
Prediction 0.552338