CAS RN: 38062-72-5
H-LEU-HIS-OH
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS38062-72-5
- Purity/Analytical Methods: >99.0%
38062-72-5 / 2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
Basic Information
CAS
38062-72-5
Multi CAS
Yes
Molecular Formula
C12H20N4O3
Molecular Weight
268.310000
Exact Mass
268.153541
InChI
InChI=1S/C12H20N4O3/c1-7(2)3-9(13)11(17)16-10(12(18)19)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t9-,10-/m0/s1
InChIKey
XWOBNBRUDDUEEY-UWVGGRQHSA-N
Physical Properties
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.58
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
4
Molar refractivity
69.29
TPSA
121.1
LogP / Solubility
WLOGP
-0.1
MLOGP
-0.08
XLogP3
-2.2
Consensus LogP
-0.79
Log S (ESOL)
-1.17
Class (ESOL)
Soluble
Log S (Ali)
-1.68
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.16
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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- CAS RN: 38072-88-7
- Product Code: starshine_CAS38072-88-7
- Purity/Analytical method: >99.0%
