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CAS 84211-05-2 MafosfaMide molecular structure lightbox
CAS RN: 84211-05-2

MafosfaMide

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Batch No.PackageAvailabilityInquiry
Batchno.20250110 1mg In stock Inquiry
  • Product code: starshine_CAS84211-05-2
  • Purity/Analytical Methods: >99.0%
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84211-05-2 / 2-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]sulfanyl]ethanesulfonic acid

Standard CAS: 84211-05-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
84211-05-2
Multi CAS
Yes
Molecular Formula
C9H19CL2N2O5PS2
Molecular Weight
401.300000
Exact Mass
399.985006
InChI
InChI=1S/C9H19Cl2N2O5PS2/c10-2-4-13(5-3-11)19(14)12-9(1-6-18-19)20-7-8-21(15,16)17/h9H,1-8H2,(H,12,14)(H,15,16,17)
InChIKey
PBUUPFTVAPUWDE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
1
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
2
Molar refractivity
86.99
TPSA
95.94

LogP / Solubility

WLOGP
1.83
MLOGP
1.64
XLogP3
0.4
Consensus LogP
1.29
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.87
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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