Polar surface area
Uses fragments defined by chemical intuition
tpsa
| smarts |
atom_psa |
description |
| [N+0;H2;D1;v3] |
26.02 |
[NH2] |
| [O+0;H1;D1] |
20.23
|
[OH] |
| ... |
... |
... |
P. Ertl, B. Rohde, P. Selzer, Fast Calculation of Molecular Polar Surface
Area as a Sum of Fragment-based Contributions and Its Application to the
Prediction of Drug Transport Properties, J.Med.Chem.
43, 3714-3717, 2000. |
|
Select
smiles, tpsa(smiles) from nci.structure limit 10
| smiles |
tpsa |
| CN(C)CC1C2CC(C1CO)C=C2 |
23.47 |
CC1C(=O)NCCS1
|
29.10 |
c1ccc(c(c1)CCc2ccccc2Cl)Cl
|
0.00 |
c1ccc2c(c1)C(=O)N(C2=O)CC=NNC(=N)N
|
111.64 |
CC(=O)O
|
37.30 |
N[Cu](N)Cl
|
52.04 |
CC=CC(=O)OC.[W]
|
26.30 |
CN1C2CCC1CC(C2)O
|
23.47 |
| CCOC(=O)c1ccc(cc1)N(C(C)C)N |
55.56 |
CCOC(CCCO)OCC
|
38.69 |
|
Create Function
tpsa(character varying)
Returns numeric AS 'Select sum(atom_psa*count_matches($1,smarts))
from tpsa;' Language SQL;
Select tpsa
('c1cc(c(cc1CCN)O)O'); |