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CAS 1138156-77-0 N-p-coumaroyl-N’-caffeoylputrescine molecular structure lightbox
CAS RN: 1138156-77-0

N-p-coumaroyl-N’-caffeoylputrescine

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  • Product code: starshine_CAS1138156-77-0
  • Purity/Analytical Methods: >99.0%
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1138156-77-0 / (E)-N-[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(4-hydroxyphenyl)prop-2-enamide

N-p-coumaroyl-N'-caffeoylputrescine | (E)-N-[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(4-hydroxyphenyl)prop-2-enamide | 2-Propenamide, 3-(3,4-dihydroxyphenyl)-N-[4-[[3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]amino]butyl]-

Standard CAS: 1138156-77-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1138156-77-0
Multi CAS
Yes
Molecular Formula
C22H24N2O5
Molecular Weight
396.400000
Exact Mass
396.168522
SMILES
C1=CC(=CC=C1/C=C/C(=O)NCCCCNC(=O)/C=C/C2=CC(=C(C=C2)O)O)O
InChI
InChI=1S/C22H24N2O5/c25-18-8-3-16(4-9-18)6-11-21(28)23-13-1-2-14-24-22(29)12-7-17-5-10-19(26)20(27)15-17/h3-12,15,25-27H,1-2,13-14H2,(H,23,28)(H,24,29)/b11-6+,12-7+
InChIKey
NDUQQMKMMARZRU-GNXRPPCSSA-N
Synonyms
N-p-coumaroyl-N'-caffeoylputrescine (E)-N-[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(4-hydroxyphenyl)prop-2-enamide 2-Propenamide, 3-(3,4-dihydroxyphenyl)-N-[4-[[3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]amino]butyl]- 3-(3,4-Dihydroxyphenyl)-N-[4-[[3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]amino]butyl]-2-propenamide MFCD20260951

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
5
Molar refractivity
111.2
TPSA
118.89

LogP / Solubility

WLOGP
2.54
MLOGP
2.26
XLogP3
2.8
Consensus LogP
2.53
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.43
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
Yes
Log Kp (skin permeation)
-3.33

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
2.5

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