CAS RN: 1001288-58-9
SHP-627
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS1001288-58-9
- Purity/Analytical Methods: >99.0%
1001288-58-9 / 2-[[(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]benzoic acid
FT011 | asengeprast | SHP-627
Basic Information
CAS
1001288-58-9
Multi CAS
Yes
Molecular Formula
C20H17NO5
Molecular Weight
351.400000
Exact Mass
351.110673
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)NC2=CC=CC=C2C(=O)O)OCC#C
InChI
InChI=1S/C20H17NO5/c1-3-12-26-17-10-8-14(13-18(17)25-2)9-11-19(22)21-16-7-5-4-6-15(16)20(23)24/h1,4-11,13H,12H2,2H3,(H,21,22)(H,23,24)/b11-9+
InChIKey
UIWZIDIJCUEOMT-PKNBQFBNSA-N
Synonyms
FT011
asengeprast
SHP-627
FT-011
FT-11
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.1
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
98.39
TPSA
84.86
LogP / Solubility
WLOGP
3.06
MLOGP
2.71
XLogP3
3.3
Consensus LogP
3.02
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.32
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)
-2.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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