CAS RN: 432545-63-6
METHOTREXATE-D3
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS432545-63-6
- Purity/Analytical Methods: >99.0%
432545-63-6 / 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
Basic Information
CAS
432545-63-6
Multi CAS
Yes
Molecular Formula
C20H22N8O5
Molecular Weight
454.400000
Exact Mass
454.171316
InChI
InChI=1S/C20H22N8O5/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)/t13-/m0/s1/i1D3
InChIKey
FBOZXECLQNJBKD-FUPFOCIHSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
16
Fraction Csp3
0.25
Rotatable bonds
9
H-bond acceptors
10
H-bond donors
5
Molar refractivity
118.26
TPSA
210.54
LogP / Solubility
WLOGP
0.27
MLOGP
0.27
XLogP3
-1.8
Consensus LogP
-0.42
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
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)
-5.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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- Product Code: starshine_CAS433212-75-0
- Purity/Analytical method: >99.0%
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