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CAS 109163-69-1 N-Caffeoyltryptophan molecular structure lightbox
CAS RN: 109163-69-1

N-Caffeoyltryptophan

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Batchno.20251121 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS109163-69-1
  • Purity/Analytical Methods: >99.0%
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109163-69-1 / (2S)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic Acid | CHEMBL3969626 | SCHEMBL22557392

Standard CAS: 109163-69-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
109163-69-1
Multi CAS
Yes
Molecular Formula
C20H18N2O5
Molecular Weight
366.400000
Exact Mass
366.121572
SMILES
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)/C=C/C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C20H18N2O5/c23-17-7-5-12(9-18(17)24)6-8-19(25)22-16(20(26)27)10-13-11-21-15-4-2-1-3-14(13)15/h1-9,11,16,21,23-24H,10H2,(H,22,25)(H,26,27)/b8-6+/t16-/m0/s1
InChIKey
XITPERBRJNUFSB-BVBGJJFLSA-N
Synonyms
2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic Acid CHEMBL3969626 SCHEMBL22557392 CHEBI:175694 BDBM50193046

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.1
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
5
Molar refractivity
100.37
TPSA
122.65

LogP / Solubility

WLOGP
2.4
MLOGP
2.14
XLogP3
2
Consensus LogP
2.18
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.76
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.25

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
No
Synthetic Accessibility
3

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