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CAS 114916-05-1 N1,N10-Bis(p-coumaroyl)spermidine molecular structure lightbox
CAS RN: 114916-05-1

N1,N10-Bis(p-coumaroyl)spermidine

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  • Product code: starshine_CAS114916-05-1
  • Purity/Analytical Methods: >99.0%
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114916-05-1 / (E)-3-(4-hydroxyphenyl)-N-[4-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propylamino]butyl]prop-2-enamide

N1,N10-Bis(p-coumaroyl)spermidine | (E)-3-(4-hydroxyphenyl)-N-[4-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propylamino]butyl]prop-2-enamide | (E)-3-(4-hydroxyphenyl)-N-(4-(3-(((E)-3-(4-hydroxyphenyl)prop-2-enoyl)amino)propylamino)butyl)prop-2-enamide

Standard CAS: 114916-05-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
114916-05-1
Multi CAS
Yes
Molecular Formula
C25H31N3O4
Molecular Weight
437.500000
Exact Mass
437.231456
SMILES
C1=CC(=CC=C1/C=C/C(=O)NCCCCNCCCNC(=O)/C=C/C2=CC=C(C=C2)O)O
InChI
InChI=1S/C25H31N3O4/c29-22-10-4-20(5-11-22)8-14-24(31)27-18-2-1-16-26-17-3-19-28-25(32)15-9-21-6-12-23(30)13-7-21/h4-15,26,29-30H,1-3,16-19H2,(H,27,31)(H,28,32)/b14-8+,15-9+
InChIKey
QYBCBMVQSCJMSA-VOMDNODZSA-N
Synonyms
N1,N10-Bis(p-coumaroyl)spermidine (E)-3-(4-hydroxyphenyl)-N-[4-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propylamino]butyl]prop-2-enamide (E)-3-(4-hydroxyphenyl)-N-(4-(3-(((E)-3-(4-hydroxyphenyl)prop-2-enoyl)amino)propylamino)butyl)prop-2-enamide RefChem:1092151 N(1),N(8)-bis(coumaroyl)spermidine

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
13
H-bond acceptors
5
H-bond donors
5
Molar refractivity
127.02
TPSA
110.69

LogP / Solubility

WLOGP
2.82
MLOGP
2.51
XLogP3
3
Consensus LogP
2.78
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.4
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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