ID: ALA293030

Max Phase: Unknown

Molecular Formula: C17H25NO3

Molecular Weight: 291.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)NCC(O)COc1cccc2c1CCCC2=O

Standard InChI:  InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3

Standard InChI Key:  IXHBTMCLRNMKHZ-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: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 291.39

Molecular Weight (Monoisotopic): 291.1834

AlogP: 2.33

#Rotatable Bonds: 5

Polar Surface Area: 58.56

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.66

CX LogP: 2.18

CX LogD: -0.04

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.87

Np Likeness Score: -0.32

References

1. Rzeszotarski WJ, Gibson RE, Eckelman WC, Reba RC..  (1979)  Cardioselectivity of beta-adrenoceptor blocking agents 1. 1-[(4-Hydroxyphenethyl)amino]-3-(aryloxy)propan-2-ols.,  22  (6): [PMID:37339] [10.1021/jm00192a022]

2. Condon ME, Cimarusti CM, Fox R, Narayanan VL, Reid J, Sundeen JE, Hauck FP..  (1978)  Nondepressant beta-adrenergic blocking agents. 1. Substituted 3-amino-1-(5,6,7,8-tetrahydro-1-naphthoxy)-2-propanols.,  21  (9): [PMID:31485] [10.1021/jm00207a014]

Source

Source(1):

• Scientific Literature