SID489852

ID: ALA2375040

Chembl Id: CHEMBL2375040

PubChem CID: 90662611

Max Phase: Preclinical

Molecular Formula: C9H15NO3

Molecular Weight: 185.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H]1C[C@H](OC(N)=O)[C@H](C)CC1=O

Standard InChI:  InChI=1S/C9H15NO3/c1-5-4-8(13-9(10)12)6(2)3-7(5)11/h5-6,8H,3-4H2,1-2H3,(H2,10,12)/t5-,6-,8+/m1/s1

Standard InChI Key:  CEFUUNUXZWCXMB-JKMUOGBPSA-N

Alternative Forms

1. Parent:

   

   ALA2375040

   [(1S,2R,5R)-2,5-dimethyl-4-oxocyclohexyl] carbamate

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: 185.22

Molecular Weight (Monoisotopic): 185.1052

AlogP: 1.09

#Rotatable Bonds: 1

Polar Surface Area: 69.39

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.12

CX LogD: 1.12

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.66

Np Likeness Score: 2.07

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays