CAS RN: 2504147-59-3
MC (C5)-Val-Cit
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS2504147-59-3
- Purity/Analytical Methods: >99.0%
2504147-59-3 / (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]pentanoic acid
Basic Information
CAS
2504147-59-3
Multi CAS
Yes
Molecular Formula
C20H32N6O6
Molecular Weight
452.500000
Exact Mass
452.238333
InChI
InChI=1S/C20H32N6O6/c1-12(2)17(18(30)24-13(19(31)32)6-5-10-23-20(21)22)25-14(27)7-3-4-11-26-15(28)8-9-16(26)29/h8-9,12-13,17H,3-7,10-11H2,1-2H3,(H,24,30)(H,25,27)(H,31,32)(H4,21,22,23)/t13-,17-/m0/s1
InChIKey
SRUJBXUQQGMOQS-GUYCJALGSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Fraction Csp3
0.6
Rotatable bonds
14
H-bond acceptors
6
H-bond donors
5
Molar refractivity
115.96
TPSA
197.28
LogP / Solubility
WLOGP
-1.15
MLOGP
-0.99
XLogP3
-1
Consensus LogP
-1.05
Log S (ESOL)
-0.99
Class (ESOL)
Very soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.32
Class (SILICOS-IT)
Poorly 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)
-6.3
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
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