Chemoinformaics analysis of N-Acetyltryptamine


Molecular Weight 202.257 nRot 3
Heavy Atom Molecular Weight 188.145 nRig 24
Exact Molecular Weight 202.111 nRing 2
Solubility: LogS -2.529 nHRing 1
Solubility: LogP 4.723 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 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 14 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 32.3771
nHD 2 BPOL 16.0529
QED 0.274
Synth 4.07
Natural Product Likeliness 1.633
NR-PPAR-gamma 0.715
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.879
Pgp-sub 0.929
HIA 0.029
CACO-2 -4.775
MDCK 0.0000225
BBB 0.018
PPB 0.987368
VDSS 0.519
FU 0.00876424
CYP1A2-inh 0.225
CYP1A2-sub 0.507
CYP2c19-inh 0.407
CYP2c19-sub 0.202
CYP2c9-inh 0.936
CYP2c9-sub 0.928
CYP2d6-inh 0.458
CYP2d6-sub 0.115
CYP3a4-inh 0.798
CYP3a4-sub 0.672
CL 12.779
T12 0.149
hERG 0.026
Ames 0.018
ROA 0.998
SkinSen 0.134
Carcinogencity 0.197
EI 0.28
Respiratory 0.366
NR-Aromatase 0.296
Antiviral No
Prediction 0.670138