CAS RN: 99896-88-5
glycyl-arginyl-glycyl-glutamyl-seryl-proline
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS99896-88-5
- Purity/Analytical Methods: >99.0%
99896-88-5 / (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
Basic Information
CAS
99896-88-5
Multi CAS
No
Molecular Formula
C23H39N9O10
Molecular Weight
601.600000
Exact Mass
601.281988
SMILES
C1C[C@H](N(C1)C(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)C(=O)O
InChI
InChI=1S/C23H39N9O10/c24-9-16(34)29-12(3-1-7-27-23(25)26)19(38)28-10-17(35)30-13(5-6-18(36)37)20(39)31-14(11-33)21(40)32-8-2-4-15(32)22(41)42/h12-15,33H,1-11,24H2,(H,28,38)(H,29,34)(H,30,35)(H,31,39)(H,36,37)(H,41,42)(H4,25,26,27)/t12-,13-,14-,15-/m0/s1
InChIKey
AGOOUZZBQZNYCU-AJNGGQMLSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Fraction Csp3
0.65
Rotatable bonds
18
H-bond acceptors
10
H-bond donors
10
Molar refractivity
144.09
TPSA
321.96
LogP / Solubility
WLOGP
-5.5
MLOGP
-4.79
XLogP3
-7.5
Consensus LogP
-5.93
Log S (ESOL)
1.08
Class (ESOL)
Highly soluble
Log S (Ali)
-0.52
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.17
Class (SILICOS-IT)
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)
-10.29
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
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