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CAS 823780-66-1 (S,E)-12-(9H-fluoren-9-yl)-3-(methylamino)-10-oxo-11-oxa-2,4,9-triazadodec-2-ene-8-carboxylic acid molecular structure lightbox
CAS RN: 823780-66-1

(S,E)-12-(9H-fluoren-9-yl)-3-(methylamino)-10-oxo-11-oxa-2,4,9-triazadodec-2-ene-8-carboxylic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251016 100mg / 500mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS823780-66-1
  • Purity/Analytical Methods: >99.0%
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823780-66-1 / (2S)-5-[[amino(dimethylamino)methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid

Standard CAS: 823780-66-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
823780-66-1
Multi CAS
Yes
Molecular Formula
C23H28N4O4
Molecular Weight
424.500000
Exact Mass
424.211055
InChI
InChI=1S/C23H28N4O4/c1-24-22(25-2)26-13-7-12-20(21(28)29)27-23(30)31-14-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h3-6,8-11,19-20H,7,12-14H2,1-2H3,(H,27,30)(H,28,29)(H2,24,25,26)/t20-/m0/s1
InChIKey
DQWCPMLQUQTZMJ-FQEVSTJZSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
3
Molar refractivity
119.04
TPSA
117.25

LogP / Solubility

WLOGP
2.63
MLOGP
2.35
XLogP3
2.4
Consensus LogP
2.46
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.57
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.44

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

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