Chemoinformaics analysis of 5-Methoxy-N-methyltryptamine


Molecular Weight 204.273 nRot 4
Heavy Atom Molecular Weight 188.145 nRig 10
Exact Molecular Weight 204.126 nRing 2
Solubility: LogS -1.416 nHRing 1
Solubility: LogP 1.827 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 2 APOL 33.7107
nHD 2 BPOL 18.9273
QED 0.798
Synth 1.975
Natural Product Likeliness -0.03
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.488
HIA 0.005
CACO-2 -4.756
MDCK 0.00000762
BBB 0.839
PPB 0.301843
VDSS 3.084
FU 0.591347
CYP1A2-inh 0.603
CYP1A2-sub 0.948
CYP2c19-inh 0.079
CYP2c19-sub 0.739
CYP2c9-inh 0.013
CYP2c9-sub 0.873
CYP2d6-inh 0.866
CYP2d6-sub 0.934
CYP3a4-inh 0.114
CYP3a4-sub 0.22
CL 8.037
T12 0.709
hERG 0.346
Ames 0.146
ROA 0.831
SkinSen 0.918
Carcinogencity 0.031
EI 0.048
Respiratory 0.97
NR-Aromatase 0.006
Antiviral No
Prediction 0.629278