CAS RN: 18202-12-5
13-TETRADECYN-1-OL
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS18202-12-5
- Purity/Analytical Methods: >99.0%
18202-12-5 / tetradec-13-yn-1-ol
Basic Information
CAS
18202-12-5
Multi CAS
No
Molecular Formula
C14H26O
Molecular Weight
210.360000
Exact Mass
210.198365
SMILES
C#CCCCCCCCCCCCCO
InChI
InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h1,15H,3-14H2
InChIKey
JIWKICJAFBYQIA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.86
Rotatable bonds
11
H-bond acceptors
1
H-bond donors
1
Molar refractivity
66.71
TPSA
20.23
LogP / Solubility
WLOGP
3.9
MLOGP
3.44
XLogP3
5.2
Consensus LogP
4.18
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.59
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 18205-25-9 2-benzyl-1H-pyrrolo[3,4-c]pyridine-1,3(2H)-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB42716804(1).gif)
