CAS RN: 182009-04-7
PeMetrexed EP IMpurity E
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- Product code: starshine_CAS182009-04-7
- Purity/Analytical Methods: >99.0%
182009-04-7 / (2R)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
Basic Information
CAS
182009-04-7
Multi CAS
No
Molecular Formula
C20H21N5O6
Molecular Weight
427.400000
Exact Mass
427.149183
SMILES
C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)N[C@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m1/s1
InChIKey
WBXPDJSOTKVWSJ-CYBMUJFWSA-N
Physical Properties
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
15
Fraction Csp3
0.25
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
6
Molar refractivity
110.74
TPSA
191.26
LogP / Solubility
WLOGP
0.67
MLOGP
0.61
XLogP3
0.2
Consensus LogP
0.49
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
Class (SILICOS-IT)
Slightly 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)
-4.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Irritant
Health Hazard
Signal
Danger
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H341 (100%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]
H360 (100%): May damage fertility or the unborn child [Danger Reproductive toxicity]
H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P203, P260, P264, P264+P265, P280, P302+P352, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P405, and P501
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![CAS 182122-10-7 (3aS,3’aS,8aR,8’aR)-2,2′-Cyclobutylidenebis[3a,8a-dihydro-8H-indeno[1,2-d]oxazole] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/182122-10-7.gif)
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