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CAS 1630808-89-7 FT-113 molecular structure lightbox
CAS RN: 1630808-89-7

FT-113

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  • Product code: starshine_CAS1630808-89-7
  • Purity/Analytical Methods: >99.0%
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1630808-89-7 / [4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone

Standard CAS: 1630808-89-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1630808-89-7
Multi CAS
No
Molecular Formula
C22H20FN3O4
Molecular Weight
409.400000
Exact Mass
409.143784
SMILES
C1CC1(C(=O)N2CCN(CC2)C(=O)C3=CC=C(C=C3)C4=NC5=C(O4)C=C(C=C5)F)O
InChI
InChI=1S/C22H20FN3O4/c23-16-5-6-17-18(13-16)30-19(24-17)14-1-3-15(4-2-14)20(27)25-9-11-26(12-10-25)21(28)22(29)7-8-22/h1-6,13,29H,7-12H2
InChIKey
DSTWHRGOCUOKDE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
15
Fraction Csp3
0.32
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
106.07
TPSA
86.88

LogP / Solubility

WLOGP
2.44
MLOGP
2.18
XLogP3
1.9
Consensus LogP
2.17
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.71
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)
-3.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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