CAS RN: 59079-44-6
H-Ile-CMK·HCl
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250814 | 100mg / 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS59079-44-6
- Purity/Analytical Methods: >99.0%
59079-44-6 / (3S,4S)-3-amino-1-chloro-4-methylhexan-2-one;hydrochloride
Basic Information
CAS
59079-44-6
Multi CAS
Yes
Molecular Formula
C7H15CL2NO
Molecular Weight
200.100000
Exact Mass
199.053070
InChI
InChI=1S/C7H14ClNO.ClH/c1-3-5(2)7(9)6(10)4-8;/h5,7H,3-4,9H2,1-2H3;1H/t5-,7-;/m0./s1
InChIKey
YAWFAOTZMQRKFE-KQBMADMWSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.86
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.41
TPSA
43.09
LogP / Solubility
WLOGP
1.59
MLOGP
1.4
XLogP3
1.59
Consensus LogP
1.53
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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