CAS RN: 1890250-13-1
AMB-CHMICA AMB-CHMICA AMBCHMICA,Email/skype: [email protected] Whatsapp:+86 15694876274
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250521 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1890250-13-1
- Purity/Analytical Methods: >99.0%
1890250-13-1 / methyl (2S)-3-methyl-2-[(1-pentylindazole-3-carbonyl)amino]butanoate
Basic Information
CAS
1890250-13-1
Multi CAS
No
Molecular Formula
C19H27N3O3
Molecular Weight
345.400000
Exact Mass
345.205242
SMILES
CCCCCN1C2=CC=CC=C2C(=N1)C(=O)N[C@@H](C(C)C)C(=O)OC
InChI
InChI=1S/C19H27N3O3/c1-5-6-9-12-22-15-11-8-7-10-14(15)17(21-22)18(23)20-16(13(2)3)19(24)25-4/h7-8,10-11,13,16H,5-6,9,12H2,1-4H3,(H,20,23)/t16-/m0/s1
InChIKey
KTTMFFHXDMTTOB-INIZCTEOSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
9
Fraction Csp3
0.53
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
1
Molar refractivity
97.37
TPSA
73.22
LogP / Solubility
WLOGP
3.15
MLOGP
2.79
XLogP3
4.2
Consensus LogP
3.38
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.48
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.59
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
3
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