CAS RN: 6745-93-3
D-AMETHOPTERIN HYDRATE, 95
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260126 | 25g | Out of stock | Inquiry |
- Product code: starshine_CAS6745-93-3
- Purity/Analytical Methods: >99.0%
6745-93-3 / (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrate
Basic Information
CAS
6745-93-3
Multi CAS
Yes
Molecular Formula
C20H24N8O6
Molecular Weight
472.500000
Exact Mass
472.181881
InChI
InChI=1S/C20H22N8O5.H2O/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30;/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27);1H2/t13-;/m0./s1
InChIKey
FPJYMUQSRFJSEW-ZOWNYOTGSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
16
Fraction Csp3
0.25
Rotatable bonds
9
H-bond acceptors
10
H-bond donors
5
Molar refractivity
121.88
TPSA
242.04
LogP / Solubility
WLOGP
-0.56
MLOGP
-0.46
XLogP3
-0.56
Consensus LogP
-0.53
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
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
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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