CAS RN: 6341-24-8
D-Histidine hydrochloride monohydrate
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS6341-24-8
- Purity/Analytical Methods: >99.0%
6341-24-8 / 2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrate;hydrochloride
Basic Information
CAS
6341-24-8
Multi CAS
Yes
Molecular Formula
C6H12CLN3O3
Molecular Weight
209.630000
Exact Mass
209.056719
InChI
InChI=1S/C6H9N3O2.ClH/c7-5(6(10)11)1-4-2-8-3-9-4;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);1H/t5-;/m1./s1
InChIKey
QZNNVYOVQUKYSC-NUBCRITNSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
48.76
TPSA
123.5
LogP / Solubility
WLOGP
-1.04
MLOGP
-0.91
XLogP3
-1.04
Consensus LogP
-1
Log S (ESOL)
-0.57
Class (ESOL)
Very soluble
Log S (Ali)
-0.53
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.52
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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- CAS RN: 6341-40-8
- Product Code: starshine_CAS6341-40-8
- Purity/Analytical method: >99.0%
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