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CAS 141184-34-1 WAY-PDA 641 molecular structure lightbox
CAS RN: 141184-34-1

WAY-PDA 641

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  • Product code: starshine_CAS141184-34-1
  • Purity/Analytical Methods: >99.0%
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141184-34-1 / [(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)ethylideneamino] carbamate

Standard CAS: 141184-34-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
141184-34-1
Multi CAS
No
Molecular Formula
C15H20N2O4
Molecular Weight
292.330000
Exact Mass
292.142307
SMILES
C/C(=N\OC(=O)N)/C1=CC(=C(C=C1)OC)OC2CCCC2
InChI
InChI=1S/C15H20N2O4/c1-10(17-21-15(16)18)11-7-8-13(19-2)14(9-11)20-12-5-3-4-6-12/h7-9,12H,3-6H2,1-2H3,(H2,16,18)/b17-10+
InChIKey
STTRYQAGHGJXJJ-LICLKQGHSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
78.76
TPSA
83.14

LogP / Solubility

WLOGP
2.84
MLOGP
2.51
XLogP3
2.6
Consensus LogP
2.65
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.51
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
No
Log Kp (skin permeation)
-2.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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