CAS RN: 171674-76-3
Ryngo 1-23
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS171674-76-3
- Purity/Analytical Methods: >99.0%
171674-76-3 / (E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
Basic Information
CAS
171674-76-3
Multi CAS
No
Molecular Formula
C23H20N4O8
Molecular Weight
480.400000
Exact Mass
480.128114
SMILES
C1=C(C=C(C(=C1O)O)O)/C=C(/C(=O)NCCCNC(=O)/C(=C/C2=CC(=C(C(=C2)O)O)O)/C#N)\C#N
InChI
InChI=1S/C23H20N4O8/c24-10-14(4-12-6-16(28)20(32)17(29)7-12)22(34)26-2-1-3-27-23(35)15(11-25)5-13-8-18(30)21(33)19(31)9-13/h4-9,28-33H,1-3H2,(H,26,34)(H,27,35)/b14-4+,15-5+
InChIKey
AAPVOSBVTLGGOU-VHUAAIQRSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
8
H-bond acceptors
10
H-bond donors
8
Molar refractivity
120.69
TPSA
227.16
LogP / Solubility
WLOGP
1.06
MLOGP
0.96
XLogP3
1.1
Consensus LogP
1.04
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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