CAS RN: 910627-26-8
CMX-2043
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS910627-26-8
- Purity/Analytical Methods: >99.0%
910627-26-8 / (4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-5-oxopentanoic acid
Basic Information
CAS
910627-26-8
Multi CAS
No
Molecular Formula
C16H26N2O6S2
Molecular Weight
406.500000
Exact Mass
406.123229
InChI
InChI=1S/C16H26N2O6S2/c1-10(16(23)24)17-15(22)12(6-7-14(20)21)18-13(19)5-3-2-4-11-8-9-25-26-11/h10-12H,2-9H2,1H3,(H,17,22)(H,18,19)(H,20,21)(H,23,24)/t10-,11+,12-/m0/s1
InChIKey
MQXRTCVZPIHBLD-TUAOUCFPSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Fraction Csp3
0.75
Rotatable bonds
12
H-bond acceptors
6
H-bond donors
4
Molar refractivity
100.96
TPSA
132.8
LogP / Solubility
WLOGP
1.64
MLOGP
1.47
XLogP3
0.7
Consensus LogP
1.27
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.1
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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