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CAS 475100-30-2 2-(16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaen-17-yl)hexanoic acid (non-preferred name) molecular structure lightbox
CAS RN: 475100-30-2

2-(16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaen-17-yl)hexanoic acid (non-preferred name)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250624 50mg / 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS475100-30-2
  • Purity/Analytical Methods: >99.0%
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475100-30-2 / 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)hexanoic acid

Standard CAS: 475100-30-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
475100-30-2
Multi CAS
No
Molecular Formula
C24H23NO4
Molecular Weight
389.400000
Exact Mass
389.162708
InChI
InChI=1S/C24H23NO4/c1-2-3-12-17(24(28)29)25-22(26)20-18-13-8-4-5-9-14(13)19(21(20)23(25)27)16-11-7-6-10-15(16)18/h4-11,17-21H,2-3,12H2,1H3,(H,28,29)
InChIKey
WOHGJIWWPZOXPP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
106.35
TPSA
74.68

LogP / Solubility

WLOGP
3.52
MLOGP
3.12
XLogP3
3.6
Consensus LogP
3.41
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.71
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.6

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
7.5

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