Chemoinformaics analysis of n, n-dimethyltryptophan


Molecular Weight 248.282 nRot 4
Heavy Atom Molecular Weight 232.154 nRig 11
Exact Molecular Weight 248.116 nRing 2
Solubility: LogS 0.703 nHRing 1
Solubility: LogP -1.629 No. of Aliphatic Rings 0
Acid Count 1 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 18 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 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 3 No. of Arom Bond 10
nHA 2 APOL 36.9847
nHD 2 BPOL 19.4973
QED 0.639
Synth 3.171
Natural Product Likeliness 0.578
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.845
HIA 0.932
CACO-2 -5.697
MDCK 0.0000122
BBB 0.72
PPB 0.111891
VDSS 0.956
FU 0.878682
CYP1A2-inh 0.033
CYP1A2-sub 0.561
CYP2c19-inh 0.048
CYP2c19-sub 0.053
CYP2c9-inh 0.008
CYP2c9-sub 0.946
CYP2d6-inh 0.008
CYP2d6-sub 0.661
CYP3a4-inh 0.007
CYP3a4-sub 0.022
CL 8.506
T12 0.94
hERG 0.002
Ames 0.002
ROA 0.114
SkinSen 0.03
Carcinogencity 0.053
EI 0.257
Respiratory 0.016
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.711814