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CAS 1151-98-0 APIGENINIDIN CHLORIDE molecular structure lightbox
CAS RN: 1151-98-0

APIGENINIDIN CHLORIDE

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  • Product code: starshine_CAS1151-98-0
  • Purity/Analytical Methods: >99.0%
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1151-98-0 / 2-(4-hydroxyphenyl)chromenylium-5,7-diol chloride

Apigeninidin | CWI2JJB0W1 | NSC-60167

Standard CAS: 1151-98-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1151-98-0
Multi CAS
Yes
Molecular Formula
C15H11ClO4
Molecular Weight
290.700000
Exact Mass
290.034587
SMILES
C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2)O)O)O.[Cl-]
InChI
InChI=1S/C15H10O4.ClH/c16-10-3-1-9(2-4-10)14-6-5-12-13(18)7-11(17)8-15(12)19-14;/h1-8H,(H2-,16,17,18);1H
InChIKey
GYQDOAKHUGURPD-UHFFFAOYSA-N
Synonyms
Apigeninidin CWI2JJB0W1 NSC-60167 1-Benzopyrylium, 5,7-dihydroxy-2-(4-hydroxyphenyl)-, chloride (1:1) 5,7-dihydroxy-2-(4-hydroxyphenyl)chromenium chloride

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
16
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
71.05
TPSA
71.99

LogP / Solubility

WLOGP
0.5
MLOGP
0.45
XLogP3
0.5
Consensus LogP
0.48
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.09
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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