CAS RN: 1432500-66-7
ML334
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250109 | 1mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1432500-66-7
- Purity/Analytical Methods: >99.0%
1432500-66-7 / cis-(1S,2R)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
Basic Information
CAS
1432500-66-7
Multi CAS
No
Molecular Formula
C26H26N2O5
Molecular Weight
446.500000
Exact Mass
446.184172
SMILES
C1CC[C@@H]([C@@H](C1)C(=O)N2CCC3=CC=CC=C3[C@H]2CN4C(=O)C5=CC=CC=C5C4=O)C(=O)O
InChI
InChI=1S/C26H26N2O5/c29-23(20-11-5-6-12-21(20)26(32)33)27-14-13-16-7-1-2-8-17(16)22(27)15-28-24(30)18-9-3-4-10-19(18)25(28)31/h1-4,7-10,20-22H,5-6,11-15H2,(H,32,33)/t20-,21+,22-/m1/s1
InChIKey
LNENLABLFGGAFF-BHIFYINESA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
119.49
TPSA
94.99
LogP / Solubility
WLOGP
3.3
MLOGP
2.93
XLogP3
3
Consensus LogP
3.08
Log S (ESOL)
-4.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.78
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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