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CAS 158401-51-5 Cyclophosphamide Related Compound D (25 mg) (3-[2-(2-chloroethylamino)ethylamino]propyl dihydrogen phosphate dihydrochloride) molecular structure lightbox
CAS RN: 158401-51-5

Cyclophosphamide Related Compound D (25 mg) (3-[2-(2-chloroethylamino)ethylamino]propyl dihydrogen phosphate dihydrochloride)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260619 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS158401-51-5
  • Purity/Analytical Methods: >99.0%
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158401-51-5 / 3-[2-(2-chloroethylamino)ethylamino]propyl dihydrogen phosphate;dihydrochloride

Standard CAS: 158401-51-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
158401-51-5
Multi CAS
No
Molecular Formula
C7H20Cl3N2O4P
Molecular Weight
333.600000
Exact Mass
332.022627
SMILES
C(CNCCNCCCl)COP(=O)(O)O.Cl.Cl
InChI
InChI=1S/C7H18ClN2O4P.2ClH/c8-2-4-10-6-5-9-3-1-7-14-15(11,12)13;;/h9-10H,1-7H2,(H2,11,12,13);2*1H
InChIKey
OTNQBDJOMAOTIE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
1
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
4
Molar refractivity
73.57
TPSA
90.82

LogP / Solubility

WLOGP
0.75
MLOGP
0.67
XLogP3
0.75
Consensus LogP
0.72
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.65
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.22

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
1.5

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