(2S)-Nicotine

ID: ALA1199383

Chembl Id: CHEMBL1199383

Cas Number: 58166-84-0

PubChem CID: 12625600

Max Phase: Preclinical

Molecular Formula: C11H15N

Molecular Weight: 161.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCC[C@H]1c1ccccc1

Standard InChI:  InChI=1S/C11H15N/c1-12-9-5-8-11(12)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3/t11-/m0/s1

Standard InChI Key:  RUJFIXHHAWJMRM-NSHDSACASA-N

Alternative Forms

1. Alternative Forms:

   

   ALA1199383

   (2S)-1-methyl-2-phenylpyrrolidine;oxalic acid

2. Parent:

   

   ALA1199383

   (2S)-1-Methyl-2-phenylpyrrolidine

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: 161.25

Molecular Weight (Monoisotopic): 161.1204

AlogP: 2.45

#Rotatable Bonds: 1

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.56

CX LogP: 2.38

CX LogD: 0.24

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.61

Np Likeness Score: -0.14

References

1. Fitch RW, Snider BB, Zhou Q, Foxman BM, Pandya AA, Yakel JL, Olson TT, Al-Muhtasib N, Xiao Y, Welch KD, Panter KE..  (2018)  Absolute Configuration and Pharmacology of the Poison Frog Alkaloid Phantasmidine.,  81  (4): [PMID:29671588] [10.1021/acs.jnatprod.8b00062]

Source

Source(1):

• Scientific Literature