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CAS 936224-52-1 DEPMPO-biotin molecular structure lightbox
CAS RN: 936224-52-1

DEPMPO-biotin

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Batchno.20250212 1EA Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS936224-52-1
  • Purity/Analytical Methods: >99.0%
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936224-52-1 / (2-diethoxyphosphoryl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-3-yl)methyl N-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propyl]carbamate

Standard CAS: 936224-52-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
936224-52-1
Multi CAS
Yes
Molecular Formula
C24H42N5O8PS
Molecular Weight
591.700000
Exact Mass
591.249171
InChI
InChI=1S/C24H42N5O8PS/c1-4-36-38(34,37-5-2)24(3)17(11-14-29(24)33)15-35-23(32)26-13-8-12-25-20(30)10-7-6-9-19-21-18(16-39-19)27-22(31)28-21/h14,17-19,21H,4-13,15-16H2,1-3H3,(H,25,30)(H,26,32)(H2,27,28,31)/t17-,18+,19+,21+,24?/m0/s1
InChIKey
UAQUUBGIOJZAFO-OQLPPKKTSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Fraction Csp3
0.83
Rotatable bonds
16
H-bond acceptors
9
H-bond donors
4
Molar refractivity
148
TPSA
170.16

LogP / Solubility

WLOGP
2.53
MLOGP
2.27
XLogP3
-0.7
Consensus LogP
1.37
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.52
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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