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CAS 33579-63-4 3′-Methoxy apiin molecular structure lightbox
CAS RN: 33579-63-4

3′-Methoxy apiin

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  • Product code: starshine_CAS33579-63-4
  • Purity/Analytical Methods: >99.0%
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33579-63-4 / 7-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

Standard CAS: 33579-63-4 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
33579-63-4
Multi CAS
Yes
Molecular Formula
C27H30O15
Molecular Weight
594.500000
Exact Mass
594.158470
InChI
InChI=1S/C27H30O15/c1-37-17-4-11(2-3-13(17)30)16-7-15(32)20-14(31)5-12(6-18(20)40-16)39-25-23(22(34)21(33)19(8-28)41-25)42-26-24(35)27(36,9-29)10-38-26/h2-7,19,21-26,28-31,33-36H,8-10H2,1H3/t19-,21-,22+,23-,24+,25-,26+,27-/m1/s1
InChIKey
GYQQQCVFOLKXGH-LDSFXQROSA-N

Physical Properties

Melting Point
214 - 216 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
16
Fraction Csp3
0.44
Rotatable bonds
8
H-bond acceptors
15
H-bond donors
8
Molar refractivity
138.85
TPSA
238.2

LogP / Solubility

WLOGP
-1.48
MLOGP
-1.25
XLogP3
-0.4
Consensus LogP
-1.04
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.26
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.39

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9

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