CAS RN: 1279713-77-7
CU CPT 4a
Product Availability
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11 package records9 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251014 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1279713-77-7
- Purity/Analytical Methods: >99.0%
1279713-77-7 / (2R)-2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
Basic Information
CAS
1279713-77-7
Multi CAS
No
Molecular Formula
C18H13ClFNO3S
Molecular Weight
377.800000
Exact Mass
377.028870
SMILES
C1=CC=C(C=C1)C[C@H](C(=O)O)NC(=O)C2=C(C3=C(S2)C=C(C=C3)F)Cl
InChI
InChI=1S/C18H13ClFNO3S/c19-15-12-7-6-11(20)9-14(12)25-16(15)17(22)21-13(18(23)24)8-10-4-2-1-3-5-10/h1-7,9,13H,8H2,(H,21,22)(H,23,24)/t13-/m1/s1
InChIKey
IAASQMCXDRISAV-CYBMUJFWSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
15
Fraction Csp3
0.11
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
95.83
TPSA
66.4
LogP / Solubility
WLOGP
4.12
MLOGP
3.65
XLogP3
4.9
Consensus LogP
4.22
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.14
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-2.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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