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CAS 172336-32-2 Ethyl (E)-3,5-dihydroxy-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-hept-6-enoate molecular structure lightbox
CAS RN: 172336-32-2

Ethyl (E)-3,5-dihydroxy-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-hept-6-enoate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250803 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS172336-32-2
  • Purity/Analytical Methods: >99.0%
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172336-32-2 / ethyl (E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate

Standard CAS: 172336-32-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
172336-32-2
Multi CAS
No
Molecular Formula
C27H28FNO4
Molecular Weight
449.500000
Exact Mass
449.200237
SMILES
CCOC(=O)CC(CC(/C=C/C1=C(C2=CC=CC=C2N=C1C3CC3)C4=CC=C(C=C4)F)O)O
InChI
InChI=1S/C27H28FNO4/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/h3-6,9-14,18,20-21,30-31H,2,7-8,15-16H2,1H3/b14-13+
InChIKey
MAUQAXOHCVNUMX-BUHFOSPRSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
16
Fraction Csp3
0.33
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
2
Molar refractivity
126.03
TPSA
79.65

LogP / Solubility

WLOGP
5
MLOGP
4.43
XLogP3
4.2
Consensus LogP
4.54
Log S (ESOL)
-5.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.81
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)
-1.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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