CAS RN: 61996-79-0
5-Methyl-1-hexyn-3-ol
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: ICTM0961
- Purity/Analytical Methods: >98.0%(GC)
61996-79-0 / 5-methylhex-1-yn-3-ol
Basic Information
CAS
61996-79-0
Multi CAS
No
Molecular Formula
C7H12O
Molecular Weight
112.170000
Exact Mass
112.088815
InChI
InChI=1S/C7H12O/c1-4-7(8)5-6(2)3/h1,6-8H,5H2,2-3H3
InChIKey
NTNUBJHPRAMQPC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.71
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
34.29
TPSA
20.23
LogP / Solubility
WLOGP
1.03
MLOGP
0.89
XLogP3
1.4
Consensus LogP
1.11
Log S (ESOL)
-1.05
Class (ESOL)
Soluble
Log S (Ali)
-1.22
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.48
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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- Purity/Analytical method: >99.0%(GC)
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