ID: ALA471721

Max Phase: Phase

Molecular Formula: C8H18ClN2O5PS

Molecular Weight: 320.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS(=O)(=O)OCCNP1(=O)OCCCN1CCCl

Standard InChI:  InChI=1S/C8H18ClN2O5PS/c1-18(13,14)16-8-4-10-17(12)11(6-3-9)5-2-7-15-17/h2-8H2,1H3,(H,10,12)

Standard InChI Key:  ZSZKJARKHWCBJK-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: 320.74

Molecular Weight (Monoisotopic): 320.0363

AlogP: 0.62

#Rotatable Bonds: 7

Polar Surface Area: 84.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.00

CX LogP: -1.32

CX LogD: -1.32

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.32

Np Likeness Score: -0.48

References

1. Santana L, González-Díaz H, Quezada E, Uriarte E, Yáñez M, Viña D, Orallo F..  (2008)  Quantitative structure-activity relationship and complex network approach to monoamine oxidase A and B inhibitors.,  51  (21): [PMID:18834112] [10.1021/jm800656v]

2. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

Source

Source(2):

• Scientific Literature
• USP Dictionary of USAN and International Drug Names