CAS RN: 5875-45-6
2,5-DI-TERT-BUTYLPHENOL
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS5875-45-6
- Purity/Analytical Methods: >99.0%
5875-45-6 / 2,5-ditert-butylphenol
Basic Information
CAS
5875-45-6
Multi CAS
Yes
Molecular Formula
C14H22O
Molecular Weight
206.320000
Exact Mass
206.167065
InChI
InChI=1S/C14H22O/c1-13(2,3)10-7-8-11(12(15)9-10)14(4,5)6/h7-9,15H,1-6H3
InChIKey
KDBZVULQVCUNNA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
65.51
TPSA
20.23
LogP / Solubility
WLOGP
3.99
MLOGP
3.51
XLogP3
4.9
Consensus LogP
4.13
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
Class (SILICOS-IT)
Slightly 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)
-1.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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