![CAS 1454682-74-6 Urea, N-(3,3-dimethylbutyl)-N’-[2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1454682-74-6.gif)
CAS RN: 1454682-74-6
Urea, N-(3,3-dimethylbutyl)-N’-[2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS1454682-74-6
- Purity/Analytical Methods: >99.0%
1454682-74-6 / 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
Basic Information
CAS
1454682-74-6
Multi CAS
No
Molecular Formula
C20H32BFN2O3
Molecular Weight
378.300000
Exact Mass
378.249001
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2C)F)NC(=O)NCCC(C)(C)C
InChI
InChI=1S/C20H32BFN2O3/c1-13-11-15(22)16(24-17(25)23-10-9-18(2,3)4)12-14(13)21-26-19(5,6)20(7,8)27-21/h11-12H,9-10H2,1-8H3,(H2,23,24,25)
InChIKey
BFNHXYBUOCXLSH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
107.95
TPSA
59.59
LogP / Solubility
WLOGP
3.99
MLOGP
3.53
XLogP3
3.99
Consensus LogP
3.84
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.91
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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