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CAS 116680-01-4 2-morpholin-4-ylethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-hex-4-enoate hydrochloride molecular structure lightbox
CAS RN: 116680-01-4

2-morpholin-4-ylethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-hex-4-enoate hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250414 100mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS116680-01-4
  • Purity/Analytical Methods: >99.0%
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116680-01-4 / 2-morpholin-4-ylethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate;hydrochloride

SCHEMBL1235420 | REA68001

Standard CAS: 116680-01-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
116680-01-4
Multi CAS
Yes
Molecular Formula
C23H32ClNO7
Molecular Weight
470.000000
Exact Mass
469.186730
SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O.Cl
InChI
InChI=1S/C23H31NO7.ClH/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3;/h4,26H,5-14H2,1-3H3;1H/b15-4+;
InChIKey
OWLCGJBUTJXNOF-HDNKIUSMSA-N
Synonyms
SCHEMBL1235420 REA68001

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
1
Molar refractivity
120.68
TPSA
94.53

LogP / Solubility

WLOGP
2.95
MLOGP
2.62
XLogP3
2.95
Consensus LogP
2.84
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.24
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.5

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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