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CAS 37600-45-6 AKOS BBS-00007769 molecular structure lightbox
CAS RN: 37600-45-6

AKOS BBS-00007769

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251130 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS37600-45-6
  • Purity/Analytical Methods: >99.0%
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37600-45-6 / 4-(2-methylanilino)-4-oxobutanoic acid

Standard CAS: 37600-45-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
37600-45-6
Multi CAS
No
Molecular Formula
C11H13NO3
Molecular Weight
207.230000
Exact Mass
207.089543
InChI
InChI=1S/C11H13NO3/c1-8-4-2-3-5-9(8)12-10(13)6-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)
InChIKey
JGLMJUORSRRINV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
56.68
TPSA
66.4

LogP / Solubility

WLOGP
1.8
MLOGP
1.58
XLogP3
0.3
Consensus LogP
1.23
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
Class (SILICOS-IT)
Moderately 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)
-2.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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