CAS RN: 132036-88-5
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250313 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS132036-88-5
- Purity/Analytical Methods: >99.0%
132036-88-5 / (1-methylindol-3-yl)-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone
Basic Information
CAS
132036-88-5
Multi CAS
No
Molecular Formula
C17H17N3O
Molecular Weight
279.340000
Exact Mass
279.137162
SMILES
CN1C=C(C2=CC=CC=C21)C(=O)[C@@H]3CCC4=C(C3)NC=N4
InChI
InChI=1S/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19)/t11-/m1/s1
InChIKey
NTHPAPBPFQJABD-LLVKDONJSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
14
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
81.35
TPSA
50.68
LogP / Solubility
WLOGP
2.89
MLOGP
2.55
XLogP3
2.2
Consensus LogP
2.55
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.11
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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