CAS RN: 307926-51-8
(S S)-N N’-BIS(3 5-DI-TERT-BUTYLSALICYL&
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5 package records4 with current stock1 grade group
- Product code: starshine_CAS307926-51-8
- Purity/Analytical Methods: >99.0%
307926-51-8 / 14,16,22,24-tetratert-butyl-19-chloro-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene
Basic Information
CAS
307926-51-8
Multi CAS
Yes
Molecular Formula
C36H52ALCLN2O2
Molecular Weight
607.200000
Exact Mass
606.353270
InChI
InChI=1S/C36H54N2O2.Al.ClH/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;;/h17-22,29-30,39-40H,13-16H2,1-12H3;;1H/q;+3;/p-3
InChIKey
KGVBCKDZFMLRMA-UHFFFAOYSA-K
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
12
Fraction Csp3
0.61
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
181.78
TPSA
43.18
LogP / Solubility
WLOGP
9.72
MLOGP
8.6
XLogP3
9.72
Consensus LogP
9.35
Log S (ESOL)
-9.94
Class (ESOL)
Insoluble
Log S (Ali)
-11.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.68
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.48
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7
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