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CAS 175691-85-7 4′-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-[1,1′-biphenyl]-4-carbonitrile molecular structure lightbox
CAS RN: 175691-85-7

4′-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-[1,1′-biphenyl]-4-carbonitrile

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  • Product code: starshine_CAS175691-85-7
  • Purity/Analytical Methods: >99.0%
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175691-85-7 / 4-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]benzonitrile

Standard CAS: 175691-85-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
175691-85-7
Multi CAS
No
Molecular Formula
C18H18BNO2
Molecular Weight
291.200000
Exact Mass
291.143059
SMILES
B1(OCC(CO1)(C)C)C2=CC=C(C=C2)C3=CC=C(C=C3)C#N
InChI
InChI=1S/C18H18BNO2/c1-18(2)12-21-19(22-13-18)17-9-7-16(8-10-17)15-5-3-14(11-20)4-6-15/h3-10H,12-13H2,1-2H3
InChIKey
IDEYETVVQVRHSS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
87.67
TPSA
42.25

LogP / Solubility

WLOGP
2.99
MLOGP
2.65
XLogP3
2.99
Consensus LogP
2.88
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.28
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.37

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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