CAS RN: 9014-85-1
2,4,7,9-TETRAMETHYL-5-DECYNE-4,7-DIOL ETHOXYLATE
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS9014-85-1
- Purity/Analytical Methods: >99.0%
9014-85-1 / ethane-1,2-diol;2,4,7,9-tetramethyldec-5-yne-4,7-diol
Basic Information
CAS
9014-85-1
Multi CAS
No
Molecular Formula
C16H32O4
Molecular Weight
288.420000
Exact Mass
288.230060
InChI
InChI=1S/C14H26O2.C2H6O2/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4;3-1-2-4/h11-12,15-16H,9-10H2,1-6H3;3-4H,1-2H2
InChIKey
SUHUKEQAOUOUJO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.88
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
4
Molar refractivity
82.11
TPSA
80.92
LogP / Solubility
WLOGP
1.55
MLOGP
1.38
XLogP3
1.55
Consensus LogP
1.49
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
Class (SILICOS-IT)
Poorly 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)
-3.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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