CAS RN: 92000-76-5
HA PEPTIDE
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS92000-76-5
- Purity/Analytical Methods: >99.0%
92000-76-5 / (3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Basic Information
CAS
92000-76-5
Multi CAS
Yes
Molecular Formula
C53H67N9O17
Molecular Weight
1102.100000
Exact Mass
1101.465492
InChI
InChI=1S/C53H67N9O17/c1-27(2)44(52(77)62-21-5-7-41(62)50(75)59-38(25-42(66)67)47(72)56-36(45(70)55-28(3)53(78)79)23-30-10-16-33(64)17-11-30)60-48(73)39(26-43(68)69)57-46(71)37(24-31-12-18-34(65)19-13-31)58-49(74)40-6-4-20-61(40)51(76)35(54)22-29-8-14-32(63)15-9-29/h8-19,27-28,35-41,44,63-65H,4-7,20-26,54H2,1-3H3,(H,55,70)(H,56,72)(H,57,71)(H,58,74)(H,59,75)(H,60,73)(H,66,67)(H,68,69)(H,78,79)/t28-,35-,36-,37-,38-,39-,40-,41-,44-/m0/s1
InChIKey
HVLSXIKZNLPZJJ-TXZCQADKSA-N
Computed Properties
Structural Parameters
Heavy atom count
79
Aromatic heavy atom count
18
Fraction Csp3
0.45
Rotatable bonds
26
H-bond acceptors
15
H-bond donors
13
Molar refractivity
277.12
TPSA
413.83
LogP / Solubility
WLOGP
-1.24
MLOGP
-0.98
XLogP3
-1.5
Consensus LogP
-1.24
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.91
Class (SILICOS-IT)
Insoluble
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)
-10.32
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9.5
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