ID: ALA48802

Max Phase: Phase

Molecular Formula: C6H11NOS2

Molecular Weight: 177.29

Molecule Type: Small molecule

Representations

Synonyms (5): (-)-sulforaphane | (r)-sulforaphane | 4-(Methylsulfinyl)Butyl Isothiocyanate | Sulforaphane | Sulforaphane, (r)-
Synonyms from Alternative Forms(5):

Canonical SMILES:  C[S+]([O-])CCCCN=C=S

Standard InChI:  InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3

Standard InChI Key:  SUVMJBTUFCVSAD-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 177.29

Molecular Weight (Monoisotopic): 177.0282

AlogP: 1.25

#Rotatable Bonds: 5

Polar Surface Area: 35.42

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.87

CX LogP: 0.22

CX LogD: 0.22

Aromatic Rings: 0

Heavy Atoms: 10

QED Weighted: 0.27

Np Likeness Score: 0.73

References

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52. Unpublished dataset, 

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Source

Source(4):

• Scientific Literature
• Clinical Candidates
• TP-search Transporter Database
• Fraunhofer HDAC6