CAS RN: 149759-96-6
B581
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260227 | 1mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS149759-96-6
- Purity/Analytical Methods: >99.0%
149759-96-6 / (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
Basic Information
CAS
149759-96-6
Multi CAS
No
Molecular Formula
C22H38N4O3S2
Molecular Weight
470.700000
Exact Mass
470.238533
SMILES
CC(C)[C@@H](CN[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCSC)C(=O)O)NC[C@H](CS)N
InChI
InChI=1S/C22H38N4O3S2/c1-15(2)20(24-12-17(23)14-30)13-25-19(11-16-7-5-4-6-8-16)21(27)26-18(22(28)29)9-10-31-3/h4-8,15,17-20,24-25,30H,9-14,23H2,1-3H3,(H,26,27)(H,28,29)/t17-,18+,19+,20-/m1/s1
InChIKey
QISLMXIYRQCLIR-FUMNGEBKSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
16
H-bond acceptors
7
H-bond donors
6
Molar refractivity
132.96
TPSA
116.48
LogP / Solubility
WLOGP
1.38
MLOGP
1.25
XLogP3
-0.1
Consensus LogP
0.84
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.79
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
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)
-4.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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