CAS RN: 23452-05-3
alternariol monomethyl ether
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS23452-05-3
- Purity/Analytical Methods: >99.0%
23452-05-3 / 3,7-dihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one
Basic Information
CAS
23452-05-3
Multi CAS
No
Molecular Formula
C15H12O5
Molecular Weight
272.250000
Exact Mass
272.068473
SMILES
CC1=CC(=CC2=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O
InChI
InChI=1S/C15H12O5/c1-7-3-8(16)4-12-13(7)10-5-9(19-2)6-11(17)14(10)15(18)20-12/h3-6,16-17H,1-2H3
InChIKey
LCSDQFNUYFTXMT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
14
Fraction Csp3
0.13
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
74.61
TPSA
79.9
LogP / Solubility
WLOGP
2.67
MLOGP
2.36
XLogP3
3.2
Consensus LogP
2.74
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48
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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- CAS RN: 23452-98-4
- Product Code: starshine_CAS23452-98-4
- Purity/Analytical method: >99.0%
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