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CAS 189307-47-9 CAFFEOYL-METHYLTYRAMINE, N-O-(SH) molecular structure lightbox
CAS RN: 189307-47-9

CAFFEOYL-METHYLTYRAMINE, N-O-(SH)

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  • Product code: starshine_CAS189307-47-9
  • Purity/Analytical Methods: >99.0%
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189307-47-9 / (E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide

Standard CAS: 189307-47-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
189307-47-9
Multi CAS
No
Molecular Formula
C18H19NO4
Molecular Weight
313.300000
Exact Mass
313.131408
SMILES
COC1=CC=C(C=C1)CCNC(=O)/C=C/C2=CC(=C(C=C2)O)O
InChI
InChI=1S/C18H19NO4/c1-23-15-6-2-13(3-7-15)10-11-19-18(22)9-5-14-4-8-16(20)17(21)12-14/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+
InChIKey
JRKPLTBLTYEYJJ-WEVVVXLNSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
3
Molar refractivity
88.51
TPSA
78.79

LogP / Solubility

WLOGP
2.48
MLOGP
2.19
XLogP3
2.7
Consensus LogP
2.46
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.47
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
No
Log Kp (skin permeation)
-2.87

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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