(+/-)-(S)-1-Phenanthren-9-ylethanol

ID: ALA208514

PubChem CID: 11572101

Max Phase: Preclinical

Molecular Formula: C16H14O

Molecular Weight: 222.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](O)c1cc2ccccc2c2ccccc12

Standard InChI:  InChI=1S/C16H14O/c1-11(17)16-10-12-6-2-3-7-13(12)14-8-4-5-9-15(14)16/h2-11,17H,1H3/t11-/m0/s1

Standard InChI Key:  NEARLFKSRGYLGW-NSHDSACASA-N

Molfile:  

     RDKit          2D

 17 19  0  0  1  0  0  0  0  0999 V2000
    7.0819  -24.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657  -24.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7980  -24.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657  -25.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537  -25.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376  -25.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376  -24.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537  -24.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962  -25.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0819  -25.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0836  -26.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7989  -26.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5140  -26.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5087  -25.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5089  -24.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2185  -24.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5101  -23.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  9 10  1  0
  2  4  1  0
 10 11  1  0
  2  1  2  0
 11 12  2  0
  1  3  1  0
 12 13  1  0
  3  9  2  0
 13 14  2  0
 14  9  1  0
 10  4  2  0
 15  3  1  0
  4  5  1  0
 15 16  1  0
  5  6  2  0
 15 17  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA208514

   (1S)-1-phenanthren-9-ylethanol

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

Calculated Properties

Molecular Weight: 222.29

Molecular Weight (Monoisotopic): 222.1045

AlogP: 4.05

#Rotatable Bonds: 1

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.62

Np Likeness Score: 0.11

References

1. Bichlmaier I, Siiskonen A, Finel M, Yli-Kauhaluoma J..  (2006)  Stereochemical sensitivity of the human UDP-glucuronosyltransferases 2B7 and 2B17.,  49  (5): [PMID:16509597] [10.1021/jm051142c]

Source

Source(1):

• Scientific Literature