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CAS 174575-17-8 SDZ 220-581 molecular structure lightbox
CAS RN: 174575-17-8

SDZ 220-581

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Batchno.20250928 10mg / 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS174575-17-8
  • Purity/Analytical Methods: >99.0%
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174575-17-8 / (2S)-2-amino-3-[3-(2-chlorophenyl)-5-(phosphonomethyl)phenyl]propanoic acid

Standard CAS: 174575-17-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
174575-17-8
Multi CAS
No
Molecular Formula
C16H17ClNO5P
Molecular Weight
369.730000
Exact Mass
369.053287
SMILES
C1=CC=C(C(=C1)C2=CC(=CC(=C2)CP(=O)(O)O)C[C@@H](C(=O)O)N)Cl
InChI
InChI=1S/C16H17ClNO5P/c17-14-4-2-1-3-13(14)12-6-10(8-15(18)16(19)20)5-11(7-12)9-24(21,22)23/h1-7,15H,8-9,18H2,(H,19,20)(H2,21,22,23)/t15-/m0/s1
InChIKey
VBRJFXSFCYEZMQ-HNNXBMFYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
4
Molar refractivity
91.95
TPSA
120.85

LogP / Solubility

WLOGP
2.64
MLOGP
2.34
XLogP3
-1.2
Consensus LogP
1.26
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.97
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.1

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): 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+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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