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CAS 148901-69-3 (E)-7-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-5-hydroxy-3-oxo-6-heptenoic acid ethyl esterr molecular structure lightbox
CAS RN: 148901-69-3

(E)-7-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-5-hydroxy-3-oxo-6-heptenoic acid ethyl esterr

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  • Product code: LINE890185
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148901-69-3 / ethyl (E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate

Standard CAS: 148901-69-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
148901-69-3
Multi CAS
No
Molecular Formula
C27H26FNO4
Molecular Weight
447.500000
Exact Mass
447.184586
SMILES
CCOC(=O)CC(=O)CC(/C=C/C1=C(C2=CC=CC=C2N=C1C3CC3)C4=CC=C(C=C4)F)O
InChI
InChI=1S/C27H26FNO4/c1-2-33-25(32)16-21(31)15-20(30)13-14-23-26(17-9-11-19(28)12-10-17)22-5-3-4-6-24(22)29-27(23)18-7-8-18/h3-6,9-14,18,20,30H,2,7-8,15-16H2,1H3/b14-13+
InChIKey
DPBQVLWVWXLRGW-BUHFOSPRSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
16
Fraction Csp3
0.3
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
1
Molar refractivity
125.03
TPSA
76.49

LogP / Solubility

WLOGP
5.2
MLOGP
4.61
XLogP3
4.3
Consensus LogP
4.7
Log S (ESOL)
-5.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.97
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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