CAS RN: 54630-50-1
5-Methyl-2-heptanol
Product Availability
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2 package records2 with current stock1 grade group
- Product code: ICTM1222
54630-50-1 / 5-methylheptan-2-ol
Basic Information
CAS
54630-50-1
Multi CAS
No
Molecular Formula
C8H18O
Molecular Weight
130.230000
Exact Mass
130.135765
InChI
InChI=1S/C8H18O/c1-4-7(2)5-6-8(3)9/h7-9H,4-6H2,1-3H3
InChIKey
FYMBAYNKBWGEIK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
40.37
TPSA
20.23
LogP / Solubility
WLOGP
2.19
MLOGP
1.92
XLogP3
2.6
Consensus LogP
2.24
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
Class (SILICOS-IT)
Moderately 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)
-1.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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