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CAS 157230-67-6 DEPMPO molecular structure lightbox
CAS RN: 157230-67-6

DEPMPO

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260626 10mg / 50mg / 250mg Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS157230-67-6
  • Purity/Analytical Methods: >99.0%
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157230-67-6 / 2-diethoxyphosphoryl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium

Standard CAS: 157230-67-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
157230-67-6
Multi CAS
No
Molecular Formula
C9H18NO4P
Molecular Weight
235.220000
Exact Mass
235.097345
SMILES
CCOP(=O)(C1(CCC=[N+]1[O-])C)OCC
InChI
InChI=1S/C9H18NO4P/c1-4-13-15(12,14-5-2)9(3)7-6-8-10(9)11/h8H,4-7H2,1-3H3
InChIKey
OKCDBZSDRSXFIB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.89
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
58.19
TPSA
61.6

LogP / Solubility

WLOGP
2.34
MLOGP
2.07
XLogP3
-0.6
Consensus LogP
1.27
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (97.4%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (97.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501

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