CAS RN: 38514-05-5
6-METHYL-1-OCTANOL
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: starshine_CAS38514-05-5
- Purity/Analytical Methods: >99.0%
38514-05-5 / 6-methyloctan-1-ol
Basic Information
CAS
38514-05-5
Multi CAS
No
Molecular Formula
C9H20O
Molecular Weight
144.250000
Exact Mass
144.151415
InChI
InChI=1S/C9H20O/c1-3-9(2)7-5-4-6-8-10/h9-10H,3-8H2,1-2H3
InChIKey
WWRGKAMABZHMCN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
45.01
TPSA
20.23
LogP / Solubility
WLOGP
2.59
MLOGP
2.27
XLogP3
3.2
Consensus LogP
2.69
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.46
Class (SILICOS-IT)
Poorly 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)
-1.76
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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