CAS RN: 70195-20-9
GLY-GLY-TYR-ARG
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS70195-20-9
- Purity/Analytical Methods: >99.0%
70195-20-9 / (2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Basic Information
CAS
70195-20-9
Multi CAS
Yes
Molecular Formula
C19H29N7O6
Molecular Weight
451.500000
Exact Mass
451.217932
InChI
InChI=1S/C19H29N7O6/c20-9-15(28)24-10-16(29)25-14(8-11-3-5-12(27)6-4-11)17(30)26-13(18(31)32)2-1-7-23-19(21)22/h3-6,13-14,27H,1-2,7-10,20H2,(H,24,28)(H,25,29)(H,26,30)(H,31,32)(H4,21,22,23)/t13-,14-/m0/s1
InChIKey
FJPHHBGPPJXISY-KBPBESRZSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
13
H-bond acceptors
7
H-bond donors
8
Molar refractivity
115.28
TPSA
235.25
LogP / Solubility
WLOGP
-2.88
MLOGP
-2.51
XLogP3
-4.5
Consensus LogP
-3.3
Log S (ESOL)
-0.1
Class (ESOL)
Very soluble
Log S (Ali)
-1.18
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.76
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)
-7.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
