CAS RN: 1356019-94-7
ZNOVTXRBGFNYRX-OWXPWHJLSA-N
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250609 | 1mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1356019-94-7
- Purity/Analytical Methods: >99.0%
1356019-94-7 / (2S)-2-[[4-[[(6S)-2-amino-4-oxo-5-(trideuterio(113C)methyl)-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
Basic Information
CAS
1356019-94-7
Multi CAS
No
Molecular Formula
C20H25N7O6
Molecular Weight
463.500000
Exact Mass
463.208817
SMILES
[2H][13C]([2H])([2H])N1[C@H](CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1/i1+1D3
InChIKey
ZNOVTXRBGFNYRX-OWXPWHJLSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
9
H-bond acceptors
9
H-bond donors
7
Molar refractivity
120.64
TPSA
202.77
LogP / Solubility
WLOGP
-0.26
MLOGP
-0.2
XLogP3
-0.5
Consensus LogP
-0.32
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
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)
-5.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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