CAS RN: 926936-73-4
2-(Dicyclohexylphosphino)benzenesulfonic acid
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS926936-73-4
- Purity/Analytical Methods: >99.0%
926936-73-4 / 2-dicyclohexylphosphanylbenzenesulfonic acid
Basic Information
CAS
926936-73-4
Multi CAS
No
Molecular Formula
C18H27O3PS
Molecular Weight
354.400000
Exact Mass
354.141853
InChI
InChI=1S/C18H27O3PS/c19-23(20,21)18-14-8-7-13-17(18)22(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2,(H,19,20,21)
InChIKey
HGWGEQXOJCXFBA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
96.56
TPSA
54.37
LogP / Solubility
WLOGP
4.71
MLOGP
4.16
XLogP3
3.9
Consensus LogP
4.26
Log S (ESOL)
-4.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.35
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.54
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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