CAS RN: 112500-90-0
6-aldehydo-isoophipogonone A
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS112500-90-0
- Purity/Analytical Methods: >99.0%
112500-90-0 / 3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-8-methyl-4-oxochromene-6-carbaldehyde
6-Aldehydo-isoophiopogonone A | 3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-8-methyl-4-oxochromene-6-carbaldehyde | RefChem:104148
Basic Information
CAS
112500-90-0
Multi CAS
Yes
Molecular Formula
C19H14O7
Molecular Weight
354.300000
Exact Mass
354.073953
SMILES
CC1=C(C(=C(C2=C1OC=C(C2=O)CC3=CC4=C(C=C3)OCO4)O)C=O)O
InChI
InChI=1S/C19H14O7/c1-9-16(21)12(6-20)18(23)15-17(22)11(7-24-19(9)15)4-10-2-3-13-14(5-10)26-8-25-13/h2-3,5-7,21,23H,4,8H2,1H3
InChIKey
RTHZSGZAVUIROF-UHFFFAOYSA-N
Synonyms
6-Aldehydo-isoophiopogonone A
3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-8-methyl-4-oxochromene-6-carbaldehyde
RefChem:104148
6-Aldehydo-isoophipogonone A
6-Aldehydoisoophiopogonone A
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
16
Fraction Csp3
0.16
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
2
Molar refractivity
91.31
TPSA
106.2
LogP / Solubility
WLOGP
2.64
MLOGP
2.35
XLogP3
3.5
Consensus LogP
2.83
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.52
Class (SILICOS-IT)
Slightly 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
Yes
Log Kp (skin permeation)
-3
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
3
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