ID: ALA2074996

Max Phase: Preclinical

Molecular Formula: C9H17NO3S

Molecular Weight: 219.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCSCC(NC(C)=O)C(=O)O

Standard InChI:  InChI=1S/C9H17NO3S/c1-3-4-5-14-6-8(9(12)13)10-7(2)11/h8H,3-6H2,1-2H3,(H,10,11)(H,12,13)

Standard InChI Key:  FOBVDOWVPJDLHW-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 219.31

Molecular Weight (Monoisotopic): 219.0929

AlogP: 1.11

#Rotatable Bonds: 7

Polar Surface Area: 66.40

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.16

CX Basic pKa:

CX LogP: 0.90

CX LogD: -2.17

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.63

Np Likeness Score: -0.16

References

1. Pombrio JM, Giangreco A, Li L, Wempe MF, Anders MW, Sweet DH, Pritchard JB, Ballatori N..  (2001)  Mercapturic acids (N-acetylcysteine S-conjugates) as endogenous substrates for the renal organic anion transporter-1.,  60  (1): [PMID:11641438] [10.1124/mol.60.5.1091]

2. Pombrio JM, Giangreco A, Li L, Wempe MF, Anders MW, Sweet DH, Pritchard JB, Ballatori N..  (2001)  Mercapturic acids (N-acetylcysteine S-conjugates) as endogenous substrates for the renal organic anion transporter-1.,  60  (1): [PMID:11641438] [10.1124/mol.60.5.1091]

Source

Source(1):

• TP-search Transporter Database