CAS RN: 78629-20-6
6,6-Dimethyl-1-hepten-4-yn-3-ol
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS78629-20-6
- Purity/Analytical Methods: >99.0%
78629-20-6 / 6,6-dimethylhept-1-en-4-yn-3-ol
Basic Information
CAS
78629-20-6
Multi CAS
Yes
Molecular Formula
C9H14O
Molecular Weight
138.210000
Exact Mass
138.104465
InChI
InChI=1S/C9H14O/c1-5-8(10)6-7-9(2,3)4/h5,8,10H,1H2,2-4H3
InChIKey
MOWPBNFGGOHZRW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.43
TPSA
20.23
LogP / Solubility
WLOGP
1.58
MLOGP
1.39
XLogP3
2.3
Consensus LogP
1.76
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-1.84
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.99
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)
-2.44
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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