Chemoinformaics analysis of Dimethyltryptamine-N-oxide


Molecular Weight 204.273 nRot 3
Heavy Atom Molecular Weight 188.145 nRig 10
Exact Molecular Weight 204.126 nRing 2
Solubility: LogS 0.609 nHRing 1
Solubility: LogP 0.407 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 3 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 12 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 1 APOL 33.7107
nHD 1 BPOL 18.6293
QED 0.604
Synth 2.551
Natural Product Likeliness 0.58
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.998
HIA 0.906
CACO-2 -5.235
MDCK 0.0000103
BBB 0.495
PPB 0.228966
VDSS 1.769
FU 0.77151
CYP1A2-inh 0.152
CYP1A2-sub 0.967
CYP2c19-inh 0.05
CYP2c19-sub 0.063
CYP2c9-inh 0.006
CYP2c9-sub 0.937
CYP2d6-inh 0.012
CYP2d6-sub 0.907
CYP3a4-inh 0.035
CYP3a4-sub 0.086
CL 10.028
T12 0.952
hERG 0.031
Ames 0.046
ROA 0.583
SkinSen 0.074
Carcinogencity 0.197
EI 0.789
Respiratory 0.657
NR-Aromatase 0.097
Antiviral No
Prediction 0.629653