CAS RN: 107633-69-2
DehydroforMouregine
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS107633-69-2
- Purity/Analytical Methods: >99.0%
107633-69-2 / 14,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,8,13(17),14-heptaene-10-carbaldehyde
Dehydroformouregine | 14,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,8,13(17),14-heptaene-10-carbaldehyde | 6H-Dibenzo[de,g]quinoline-6-carboxaldehyde, 4,5-dihydro-1,2,3-trimethoxy-
Basic Information
CAS
107633-69-2
Multi CAS
No
Molecular Formula
C20H19NO4
Molecular Weight
337.400000
Exact Mass
337.131408
SMILES
COC1=C(C(=C2C3=CC=CC=C3C=C4C2=C1CCN4C=O)OC)OC
InChI
InChI=1S/C20H19NO4/c1-23-18-14-8-9-21(11-22)15-10-12-6-4-5-7-13(12)17(16(14)15)19(24-2)20(18)25-3/h4-7,10-11H,8-9H2,1-3H3
InChIKey
MFDBXVVOEUJCDS-UHFFFAOYSA-N
Synonyms
Dehydroformouregine
14,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,8,13(17),14-heptaene-10-carbaldehyde
6H-Dibenzo[de,g]quinoline-6-carboxaldehyde, 4,5-dihydro-1,2,3-trimethoxy-
orb1682806
HEA63369
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
14
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
98.22
TPSA
48
LogP / Solubility
WLOGP
3.54
MLOGP
3.13
XLogP3
3.7
Consensus LogP
3.46
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.27
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.27
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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