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CAS 5939-37-7 7-HYDROXY METHOTREXATE molecular structure lightbox
CAS RN: 5939-37-7

7-HYDROXY METHOTREXATE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250306 1mg In stock Shanghai Inquiry
  • Product code: starshine_CAS5939-37-7
  • Purity/Analytical Methods: >99.0%
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5939-37-7 / 2-[[4-[(2,4-diamino-7-oxo-8H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid

Standard CAS: 5939-37-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5939-37-7
Multi CAS
Yes
Molecular Formula
C20H22N8O6
Molecular Weight
470.400000
Exact Mass
470.166230
InChI
InChI=1S/C20H22N8O6/c1-28(8-12-18(32)26-16-14(23-12)15(21)25-20(22)27-16)10-4-2-9(3-5-10)17(31)24-11(19(33)34)6-7-13(29)30/h2-5,11H,6-8H2,1H3,(H,24,31)(H,29,30)(H,33,34)(H5,21,22,25,26,27,32)/t11-/m0/s1
InChIKey
HODZDDDNGRLGSI-NSHDSACASA-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
6
Molar refractivity
121.09
TPSA
230.51

LogP / Solubility

WLOGP
-0.44
MLOGP
-0.35
XLogP3
-0.8
Consensus LogP
-0.53
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
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)
-5.9

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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