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CAS 234757-41-6 U-99194 MALEATE molecular structure lightbox
CAS RN: 234757-41-6

U-99194 MALEATE

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Batchno.20250803 10mg / 25mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS234757-41-6
  • Purity/Analytical Methods: >99.0%
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234757-41-6 / (Z)-but-2-enedioic acid;5,6-dimethoxy-N,N-dipropyl-2,3-dihydro-1H-inden-2-amine

Standard CAS: 234757-41-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
234757-41-6
Multi CAS
No
Molecular Formula
C21H31NO6
Molecular Weight
393.500000
Exact Mass
393.215138
SMILES
CCCN(CCC)C1CC2=CC(=C(C=C2C1)OC)OC.C(=C\C(=O)O)\C(=O)O
InChI
InChI=1S/C17H27NO2.C4H4O4/c1-5-7-18(8-6-2)15-9-13-11-16(19-3)17(20-4)12-14(13)10-15;5-3(6)1-2-4(7)8/h11-12,15H,5-10H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey
FSIQDESGRQTFNN-BTJKTKAUSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.52
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
2
Molar refractivity
107.31
TPSA
96.3

LogP / Solubility

WLOGP
3
MLOGP
2.67
XLogP3
3
Consensus LogP
2.89
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.79
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.99

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
2.5

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