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Compounds
ALA1907997

(+/-) Exo-Norborneol

ID: ALA1907997

Cas Number: 1632-68-4

PubChem CID: 79028

Product Number: B299976, Order Now?

Max Phase: Preclinical

Molecular Formula: C7H12O

Molecular Weight: 112.17

Molecule Type: Small molecule

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Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: OC1CC2CCC1C2

Standard InChI: InChI=1S/C7H12O/c8-7-4-5-1-2-6(7)3-5/h5-8H,1-4H2

Standard InChI Key: ZQTYQMYDIHMKQB-UHFFFAOYSA-N

Molfile:

     RDKit          2D

  8  9  0  0  0  0  0  0  0  0999 V2000
  -10.8232    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2399    3.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4430    3.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7285    2.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0263    2.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3119    2.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8555    4.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0140    3.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  5  6  1  0
  6  4  1  0
  3  7  1  0
  7  5  1  0
  4  8  1  0
M  END

Alternative Forms

Parent:

ALA1907997
Bicyclo[2.2.1]heptan-2-ol

Associated Targets(Human)

UGT1A4 Tbio UDP-glucuronosyltransferase 1A4 (288 Activities)

Discover Target: UGT1A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 112.17	Molecular Weight (Monoisotopic): 112.0888	AlogP: 1.17	#Rotatable Bonds: ┄
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: 1.02	CX LogD: 1.02
Aromatic Rings: ┄	Heavy Atoms: 8	QED Weighted: 0.50	Np Likeness Score: 1.53

References

1. Tukey RH, Strassburg CP.. (2000) Human UDP-glucuronosyltransferases: metabolism, expression, and disease., 40 (1): [PMID:10836148] [10.1146/annurev.pharmtox.40.1.581]

Source

Source(1):

Scientific Literature

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