Chemoinformaics analysis of Dimethyltryptamine methiodide


Molecular Weight 330.213 nRot 3
Heavy Atom Molecular Weight 311.061 nRig 10
Exact Molecular Weight 330.059 nRing 2
Solubility: LogS 0.737 nHRing 1
Solubility: LogP -0.408 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 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 19 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 0 No. of Arom Bond 10
nHA 0 APOL 41.9291
nHD 1 BPOL 21.9109
QED 0.737
Synth 2.278
Natural Product Likeliness 0.45
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.993
HIA 0.871
CACO-2 -5.366
MDCK 0.00000541
BBB 0.313
PPB 0.296529
VDSS 1.359
FU 0.639706
CYP1A2-inh 0.048
CYP1A2-sub 0.974
CYP2c19-inh 0.032
CYP2c19-sub 0.055
CYP2c9-inh 0.002
CYP2c9-sub 0.705
CYP2d6-inh 0.057
CYP2d6-sub 0.943
CYP3a4-inh 0.014
CYP3a4-sub 0.116
CL 4.944
T12 0.948
hERG 0.058
Ames 0.012
ROA 0.805
SkinSen 0.128
Carcinogencity 0.037
EI 0.15
Respiratory 0.959
NR-Aromatase 0.391
Antiviral No
Prediction 0.543519