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CAS 1323254-05-2 GCZPTWOGXDBENT-NIIDSAIPSA-N molecular structure lightbox
CAS RN: 1323254-05-2

GCZPTWOGXDBENT-NIIDSAIPSA-N

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250207 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1323254-05-2
  • Purity/Analytical Methods: >99.0%
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1323254-05-2 / 2-amino-4-[hydroxy(trideuteriomethyl)phosphoryl]butanoic acid;hydrochloride

Standard CAS: 1323254-05-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1323254-05-2
Multi CAS
No
Molecular Formula
C5H13ClNO4P
Molecular Weight
220.600000
Exact Mass
220.045903
SMILES
[2H]C([2H])([2H])P(=O)(CCC(C(=O)O)N)O.Cl
InChI
InChI=1S/C5H12NO4P.ClH/c1-11(9,10)3-2-4(6)5(7)8;/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10);1H/i1D3;
InChIKey
GCZPTWOGXDBENT-NIIDSAIPSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.8
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
48.09
TPSA
100.62

LogP / Solubility

WLOGP
0.11
MLOGP
0.1
XLogP3
0.11
Consensus LogP
0.11
Log S (ESOL)
-0.99
Class (ESOL)
Very soluble
Log S (Ali)
-1.42
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.65
Class (SILICOS-IT)
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)
-3.97

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
2.5

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