CAS RN: 97530-32-0
Acetyl Pentapeptide-1
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS97530-32-0
- Purity/Analytical Methods: >99.0%
97530-32-0 / (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Basic Information
CAS
97530-32-0
Multi CAS
Yes
Molecular Formula
C32H51N9O10
Molecular Weight
721.800000
Exact Mass
721.375889
InChI
InChI=1S/C32H51N9O10/c1-17(2)26(30(49)40-24(31(50)51)15-19-9-11-20(43)12-10-19)41-29(48)23(16-25(44)45)39-28(47)22(7-4-5-13-33)38-27(46)21(37-18(3)42)8-6-14-36-32(34)35/h9-12,17,21-24,26,43H,4-8,13-16,33H2,1-3H3,(H,37,42)(H,38,46)(H,39,47)(H,40,49)(H,41,48)(H,44,45)(H,50,51)(H4,34,35,36)/t21-,22-,23-,24-,26-/m0/s1
InChIKey
JGWAYIPLKPVOJZ-LENLALOCSA-N
Computed Properties
Structural Parameters
Heavy atom count
51
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
23
H-bond acceptors
10
H-bond donors
11
Molar refractivity
184.68
TPSA
330.75
LogP / Solubility
WLOGP
-2.22
MLOGP
-1.89
XLogP3
-3.9
Consensus LogP
-2.67
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.27
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.7
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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