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CAS 1265908-59-5 PeMetrexed IMpurity D molecular structure lightbox
CAS RN: 1265908-59-5

PeMetrexed IMpurity D

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251021 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1265908-59-5
  • Purity/Analytical Methods: >99.0%
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1265908-59-5 / trisodium;(2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxylatobutanoyl]amino]pentanedioate

Standard CAS: 1265908-59-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1265908-59-5
Multi CAS
No
Molecular Formula
C25H25N6Na3O9
Molecular Weight
622.500000
Exact Mass
622.137609
SMILES
C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
InChI
InChI=1S/C25H28N6O9.3Na/c26-25-30-20-19(22(36)31-25)14(11-27-20)6-3-12-1-4-13(5-2-12)21(35)29-16(24(39)40)7-9-17(32)28-15(23(37)38)8-10-18(33)34;;;/h1-2,4-5,11,15-16H,3,6-10H2,(H,28,32)(H,29,35)(H,33,34)(H,37,38)(H,39,40)(H4,26,27,30,31,36);;;/q;3*+1/p-3/t15-,16-;;;/m0.../s1
InChIKey
WUUKQGFDPJBYPJ-XYTXGRHFSA-K

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
15
Fraction Csp3
0.32
Rotatable bonds
14
H-bond acceptors
11
H-bond donors
5
Molar refractivity
131.65
TPSA
266.15

LogP / Solubility

WLOGP
-12.98
MLOGP
-11.37
XLogP3
-12.98
Consensus LogP
-12.44
Log S (ESOL)
5.14
Class (ESOL)
Highly soluble
Log S (Ali)
4.7
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
5.38
Class (SILICOS-IT)
Highly 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)
-15.73

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5

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