CAS RN: 1403328-55-1
(S)-SpiroBAP
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.20260501 | 10mg / 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1403328-55-1
- Purity/Analytical Methods: >99.0%
1403328-55-1 / [(3S)-4'-bis(3,5-ditert-butylphenyl)phosphanyl-3,3'-spirobi[1,2-dihydroindene]-4-yl]methanamine
Basic Information
CAS
1403328-55-1
Multi CAS
No
Molecular Formula
C46H60NP
Molecular Weight
657.900000
Exact Mass
657.446338
SMILES
CC(C)(C)C1=CC(=CC(=C1)P(C2=CC=CC3=C2[C@@]4(CCC5=C4C(=CC=C5)CN)CC3)C6=CC(=CC(=C6)C(C)(C)C)C(C)(C)C)C(C)(C)C
InChI
InChI=1S/C46H60NP/c1-42(2,3)33-23-34(43(4,5)6)26-37(25-33)48(38-27-35(44(7,8)9)24-36(28-38)45(10,11)12)39-18-14-16-31-20-22-46(41(31)39)21-19-30-15-13-17-32(29-47)40(30)46/h13-18,23-28H,19-22,29,47H2,1-12H3/t46-/m0/s1
InChIKey
YGIKDNUEXJOJHS-DXQCBLCSSA-N
Computed Properties
Structural Parameters
Heavy atom count
48
Aromatic heavy atom count
24
Fraction Csp3
0.48
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
211.7
TPSA
26.02
LogP / Solubility
WLOGP
10.27
MLOGP
9.09
XLogP3
13
Consensus LogP
10.79
Log S (ESOL)
-10.5
Class (ESOL)
Insoluble
Log S (Ali)
-12.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.94
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)
0.56
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
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