CAS RN: 76702-30-2
1,4-bis(tetrahydro-2-furyloxy)butane
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS76702-30-2
- Purity/Analytical Methods: >99.0%
76702-30-2 / 2-[4-(oxolan-2-yloxy)butoxy]oxolane
Basic Information
CAS
76702-30-2
Multi CAS
No
Molecular Formula
C12H22O4
Molecular Weight
230.300000
Exact Mass
230.151809
InChI
InChI=1S/C12H22O4/c1(7-13-11-5-3-9-15-11)2-8-14-12-6-4-10-16-12/h11-12H,1-10H2
InChIKey
IUTBSRFVMUCRTN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
1
Rotatable bonds
7
H-bond acceptors
4
Molar refractivity
59.09
TPSA
36.92
LogP / Solubility
WLOGP
2.07
MLOGP
1.83
XLogP3
1.7
Consensus LogP
1.87
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.72
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)
-2.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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