CAS RN: 1218791-42-4
Benzyl 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenylcarbamate
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- Product code: starshine_CAS1218791-42-4
- Purity/Analytical Methods: >99.0%
1218791-42-4 / benzyl N-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
Basic Information
CAS
1218791-42-4
Multi CAS
No
Molecular Formula
C20H23BClNO4
Molecular Weight
387.700000
Exact Mass
387.140866
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)NC(=O)OCC3=CC=CC=C3)Cl
InChI
InChI=1S/C20H23BClNO4/c1-19(2)20(3,4)27-21(26-19)15-10-11-17(16(22)12-15)23-18(24)25-13-14-8-6-5-7-9-14/h5-12H,13H2,1-4H3,(H,23,24)
InChIKey
CMDYAOGUWSICTP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
107.42
TPSA
56.79
LogP / Solubility
WLOGP
4.39
MLOGP
3.88
XLogP3
4.39
Consensus LogP
4.22
Log S (ESOL)
-5.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.3
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.97
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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