CAS RN: 873055-54-0
Carbonic acid, 2,4-bis(1,1-diMethylethyl)phenyl Methyl ester
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS873055-54-0
- Purity/Analytical Methods: >99.0%
873055-54-0 / (2,4-ditert-butylphenyl) methyl carbonate
Basic Information
CAS
873055-54-0
Multi CAS
No
Molecular Formula
C16H24O3
Molecular Weight
264.360000
Exact Mass
264.172545
InChI
InChI=1S/C16H24O3/c1-15(2,3)11-8-9-13(19-14(17)18-7)12(10-11)16(4,5)6/h8-10H,1-7H3
InChIKey
MRZZXDUZVJNFQL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
76.88
TPSA
35.53
LogP / Solubility
WLOGP
4.43
MLOGP
3.9
XLogP3
5.4
Consensus LogP
4.58
Log S (ESOL)
-4.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.17
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)
-1.19
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
1.5
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