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CAS 1160927-48-9 IDE 1 molecular structure lightbox
CAS RN: 1160927-48-9

IDE 1

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  • Product code: starshine_CAS1160927-48-9
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1160927-48-9 / 2-[(E)-(6-carboxyhexanoylhydrazinylidene)methyl]benzoic acid

IDE1 | IDE 1 | IDE-1

Standard CAS: 1160927-48-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1160927-48-9
Multi CAS
Yes
Molecular Formula
C15H18N2O5
Molecular Weight
306.310000
Exact Mass
306.121572
SMILES
C1=CC=C(C(=C1)/C=N/NC(=O)CCCCCC(=O)O)C(=O)O
InChI
InChI=1S/C15H18N2O5/c18-13(8-2-1-3-9-14(19)20)17-16-10-11-6-4-5-7-12(11)15(21)22/h4-7,10H,1-3,8-9H2,(H,17,18)(H,19,20)(H,21,22)/b16-10+
InChIKey
ABKJCDILEUEJSH-MHWRWJLKSA-N
Synonyms
IDE1 IDE 1 IDE-1 CID 23749403 2-[(E)-(6-carboxyhexanoylhydrazinylidene)methyl]benzoic acid

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
3
Molar refractivity
79.86
TPSA
116.06

LogP / Solubility

WLOGP
1.87
MLOGP
1.66
XLogP3
1.4
Consensus LogP
1.64
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.28
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-3.26

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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