Chemoinformaics analysis of 5-Bromotryptamine


Molecular Weight 239.116 nRot 2
Heavy Atom Molecular Weight 228.028 nRig 17
Exact Molecular Weight 238.011 nRing 2
Solubility: LogS -3.347 nHRing 1
Solubility: LogP 5.091 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 1 APOL 29.2847
nHD 2 BPOL 12.4153
QED 0.612
Synth 2.748
Natural Product Likeliness 1.826
NR-PPAR-gamma 0.448
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.039
Pgp-sub 0.646
HIA 0.008
CACO-2 -4.967
MDCK 0.0000149
BBB 0.015
PPB 0.990307
VDSS 1.133
FU 0.0206405
CYP1A2-inh 0.984
CYP1A2-sub 0.38
CYP2c19-inh 0.941
CYP2c19-sub 0.057
CYP2c9-inh 0.734
CYP2c9-sub 0.953
CYP2d6-inh 0.947
CYP2d6-sub 0.899
CYP3a4-inh 0.805
CYP3a4-sub 0.121
CL 11.489
T12 0.695
hERG 0.085
Ames 0.038
ROA 0.116
SkinSen 0.931
Carcinogencity 0.068
EI 0.846
Respiratory 0.583
NR-Aromatase 0.883
Antiviral No
Prediction 0.75576