CAS RN: 2149584-00-7
Ala-Ala-Asn-PAB
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS2149584-00-7
- Purity/Analytical Methods: >99.0%
2149584-00-7 / (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-[4-(hydroxymethyl)phenyl]butanediamide
Basic Information
CAS
2149584-00-7
Multi CAS
No
Molecular Formula
C17H25N5O5
Molecular Weight
379.400000
Exact Mass
379.185569
SMILES
C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)NC1=CC=C(C=C1)CO)N
InChI
InChI=1S/C17H25N5O5/c1-9(18)15(25)20-10(2)16(26)22-13(7-14(19)24)17(27)21-12-5-3-11(8-23)4-6-12/h3-6,9-10,13,23H,7-8,18H2,1-2H3,(H2,19,24)(H,20,25)(H,21,27)(H,22,26)/t9-,10-,13-/m0/s1
InChIKey
VPXFRPRRAXTBSH-KWBADKCTSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.41
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
6
Molar refractivity
97.99
TPSA
176.64
LogP / Solubility
WLOGP
-1.67
MLOGP
-1.45
XLogP3
-2.3
Consensus LogP
-1.81
Log S (ESOL)
-0.71
Class (ESOL)
Very soluble
Log S (Ali)
-1.47
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.82
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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