![CAS 1409999-54-7 2,2-Dimethyl-N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/1409999-54-7.png)
CAS RN: 1409999-54-7
2,2-Dimethyl-N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
Product Availability
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2 package records1 with current stock1 grade group
- Product code: LIND905422
1409999-54-7 / 2,2-dimethyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
Basic Information
CAS
1409999-54-7
Multi CAS
No
Molecular Formula
C17H26BNO3
Molecular Weight
303.200000
Exact Mass
303.200574
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)NC(=O)C(C)(C)C
InChI
InChI=1S/C17H26BNO3/c1-15(2,3)14(20)19-13-10-8-12(9-11-13)18-21-16(4,5)17(6,7)22-18/h8-11H,1-7H3,(H,19,20)
InChIKey
IGYCMBQKZPTDFG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
90.24
TPSA
47.56
LogP / Solubility
WLOGP
2.97
MLOGP
2.63
XLogP3
2.97
Consensus LogP
2.86
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.34
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.46
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
