Chemoinformaics analysis of serotonin (5-hydroxytryptamine)


Molecular Weight 176.219 nRot 2
Heavy Atom Molecular Weight 164.123 nRig 10
Exact Molecular Weight 176.095 nRing 2
Solubility: LogS -1.208 nHRing 1
Solubility: LogP 0.683 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 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 12 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 1 No. of Arom Bond 10
nHA 2 APOL 27.7035
nHD 3 BPOL 12.0385
QED 0.647
Synth 2.13
Natural Product Likeliness 0.636
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.443
HIA 0.421
CACO-2 -4.925
MDCK 0.00000279
BBB 0.109
PPB 0.166766
VDSS 1.253
FU 0.746668
CYP1A2-inh 0.816
CYP1A2-sub 0.783
CYP2c19-inh 0.108
CYP2c19-sub 0.064
CYP2c9-inh 0.036
CYP2c9-sub 0.927
CYP2d6-inh 0.671
CYP2d6-sub 0.916
CYP3a4-inh 0.031
CYP3a4-sub 0.13
CL 11.054
T12 0.878
hERG 0.088
Ames 0.283
ROA 0.925
SkinSen 0.885
Carcinogencity 0.063
EI 0.181
Respiratory 0.728
NR-Aromatase 0.723
Antiviral No
Prediction 0.768068