CAS RN: 2177266-21-4
(S)-DTB-SpiroSAP
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250211 | 50mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2177266-21-4
- Purity/Analytical Methods: >99.0%
2177266-21-4 / (3R)-4'-bis(3,5-ditert-butylphenyl)phosphanyl-N-(1,3-dithian-2-ylmethyl)-3,3'-spirobi[1,2-dihydroindene]-4-amine
Basic Information
CAS
2177266-21-4
Multi CAS
No
Molecular Formula
C50H66NPS2
Molecular Weight
776.200000
Exact Mass
775.437430
SMILES
CC(C)(C)C1=CC(=CC(=C1)P(C2=CC=CC3=C2[C@]4(CCC5=C4C(=CC=C5)NCC6SCCCS6)CC3)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C(C)(C)C
InChI
InChI=1S/C50H66NPS2/c1-46(2,3)35-26-36(47(4,5)6)29-39(28-35)52(40-30-37(48(7,8)9)27-38(31-40)49(10,11)12)42-19-14-17-34-21-23-50(45(34)42)22-20-33-16-13-18-41(44(33)50)51-32-43-53-24-15-25-54-43/h13-14,16-19,26-31,43,51H,15,20-25,32H2,1-12H3/t50-/m1/s1
InChIKey
BNYILTASQNPKOC-VCZQVZGSSA-N
Computed Properties
Structural Parameters
Heavy atom count
54
Aromatic heavy atom count
24
Fraction Csp3
0.52
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
245.62
TPSA
12.03
LogP / Solubility
WLOGP
12.42
MLOGP
11
XLogP3
15.7
Consensus LogP
13.04
Log S (ESOL)
-12.41
Class (ESOL)
Insoluble
Log S (Ali)
-14.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.74
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)
1.36
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5
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