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CAS 874297-81-1 1-cyclohexyl-3-(4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea molecular structure lightbox
CAS RN: 874297-81-1

1-cyclohexyl-3-(4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea

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Batchno.20250806 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS874297-81-1
  • Purity/Analytical Methods: >99.0%
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874297-81-1 / 1-cyclohexyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

Standard CAS: 874297-81-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
874297-81-1
Multi CAS
No
Molecular Formula
BC19H29N2O3
Molecular Weight
344.300000
Exact Mass
344.227123
InChI
InChI=1S/C19H29BN2O3/c1-18(2)19(3,4)25-20(24-18)14-10-12-16(13-11-14)22-17(23)21-15-8-6-5-7-9-15/h10-13,15H,5-9H2,1-4H3,(H2,21,22,23)
InChIKey
ZTWRGAHFDGVATQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
101.19
TPSA
59.59

LogP / Solubility

WLOGP
3.44
MLOGP
3.04
XLogP3
3.44
Consensus LogP
3.31
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.11
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)
-2.38

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

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