ID: ALA2051934

Max Phase: Preclinical

Molecular Formula: C10H13NO

Molecular Weight: 163.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  N[C@@H]1CCc2ccccc2[C@@H]1O

Standard InChI:  InChI=1S/C10H13NO/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-4,9-10,12H,5-6,11H2/t9-,10+/m1/s1

Standard InChI Key:  IIMSEFZOOYSTDO-ZJUUUORDSA-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: 163.22

Molecular Weight (Monoisotopic): 163.0997

AlogP: 0.99

#Rotatable Bonds: 0

Polar Surface Area: 46.25

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.89

CX Basic pKa: 9.42

CX LogP: 1.01

CX LogD: -0.97

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.60

Np Likeness Score: 0.79

References

1. Grunewald GL, Ye QH..  (1988)  Stereochemical aspects of phenylethanolamine analogues as substrates of phenylethanolamine N-methyltransferase.,  31  (10): [PMID:3172133] [10.1021/jm00118a021]

2. Grunewald GL, Ye QH..  (1988)  Stereochemical aspects of phenylethanolamine analogues as substrates of phenylethanolamine N-methyltransferase.,  31  (10): [PMID:3172133] [10.1021/jm00118a021]

3. Grunewald GL, Ye QH..  (1988)  Stereochemical aspects of phenylethanolamine analogues as substrates of phenylethanolamine N-methyltransferase.,  31  (10): [PMID:3172133] [10.1021/jm00118a021]

Source

Source(1):

• Scientific Literature