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CAS 1008965-37-4 N-[4-(2-Methoxyphenoxy)phenylsulfonyl]-S-MethylhoMocysteine molecular structure lightbox
CAS RN: 1008965-37-4

N-[4-(2-Methoxyphenoxy)phenylsulfonyl]-S-MethylhoMocysteine

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Batchno.20251129 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1008965-37-4
  • Purity/Analytical Methods: >99.0%
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1008965-37-4 / 2-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid

C18H21NO6S2

Standard CAS: 1008965-37-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1008965-37-4
Multi CAS
Yes
Molecular Formula
C18H21NO6S2
Molecular Weight
411.500000
Exact Mass
411.081030
SMILES
COC1=CC=CC=C1OC2=CC=C(C=C2)S(=O)(=O)NC(CCSC)C(=O)O
InChI
InChI=1S/C18H21NO6S2/c1-24-16-5-3-4-6-17(16)25-13-7-9-14(10-8-13)27(22,23)19-15(18(20)21)11-12-26-2/h3-10,15,19H,11-12H2,1-2H3,(H,20,21)
InChIKey
ZINZJWYAJXCTMR-UHFFFAOYSA-N
Synonyms
C18H21NO6S2

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
2
Molar refractivity
104.25
TPSA
101.93

LogP / Solubility

WLOGP
2.97
MLOGP
2.64
XLogP3
3
Consensus LogP
2.87
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6
Class (SILICOS-IT)
Insoluble

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)
-3.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
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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