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CAS 70844-48-3 Methotrexate Related Compound E (50 mg) (4-{[(2,4-Diaminopteridin-6-yl)methyl](methyl)amino}benzoic acid, hemihydrochloride) molecular structure lightbox
CAS RN: 70844-48-3

Methotrexate Related Compound E (50 mg) (4-{[(2,4-Diaminopteridin-6-yl)methyl](methyl)amino}benzoic acid, hemihydrochloride)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251221 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS70844-48-3
  • Purity/Analytical Methods: >99.0%
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70844-48-3 / bis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);hydrochloride

Standard CAS: 70844-48-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
70844-48-3
Multi CAS
No
Molecular Formula
C30H31CLN14O4
Molecular Weight
687.100000
Exact Mass
686.234123
InChI
InChI=1S/2C15H15N7O2.ClH/c2*1-22(10-4-2-8(3-5-10)14(23)24)7-9-6-18-13-11(19-9)12(16)20-15(17)21-13;/h2*2-6H,7H2,1H3,(H,23,24)(H4,16,17,18,20,21);1H
InChIKey
WWFYKUISNIJHNQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
49
Aromatic heavy atom count
32
Fraction Csp3
0.13
Rotatable bonds
8
H-bond acceptors
16
H-bond donors
6
Molar refractivity
186.17
TPSA
288.28

LogP / Solubility

WLOGP
2.26
MLOGP
2.05
XLogP3
2.26
Consensus LogP
2.19
Log S (ESOL)
-5.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.96
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.31

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5

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