CAS RN: 1309435-60-6
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250223 | 2mg / 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1309435-60-6
- Purity/Analytical Methods: >99.0%
1309435-60-6 / (3S)-3-[4-[[5-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)thiophen-2-yl]methoxy]phenyl]hex-4-ynoic acid
Basic Information
CAS
1309435-60-6
Multi CAS
No
Molecular Formula
C31H31NO3S
Molecular Weight
497.600000
Exact Mass
497.202465
SMILES
CC#C[C@@H](CC(=O)O)C1=CC=C(C=C1)OCC2=CC=C(S2)CN3CCC4(CC3)C=CC5=CC=CC=C45
InChI
InChI=1S/C31H31NO3S/c1-2-5-25(20-30(33)34)23-8-10-26(11-9-23)35-22-28-13-12-27(36-28)21-32-18-16-31(17-19-32)15-14-24-6-3-4-7-29(24)31/h3-4,6-15,25H,16-22H2,1H3,(H,33,34)/t25-/m0/s1
InChIKey
YSVQUSMRABAJAR-VWLOTQADSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
17
Fraction Csp3
0.32
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
1
Molar refractivity
145.2
TPSA
49.77
LogP / Solubility
WLOGP
6.47
MLOGP
5.73
XLogP3
3.8
Consensus LogP
5.33
Log S (ESOL)
-6.82
Class (ESOL)
Insoluble
Log S (Ali)
-8.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.22
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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