CAS RN: 139115-59-6
IsoMurralonginol acetate
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS139115-59-6
- Purity/Analytical Methods: >99.0%
139115-59-6 / [2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] acetate
Basic Information
CAS
139115-59-6
Multi CAS
No
Molecular Formula
C17H18O5
Molecular Weight
302.320000
Exact Mass
302.115424
SMILES
CC(=C)C(COC(=O)C)C1=C(C=CC2=C1OC(=O)C=C2)OC
InChI
InChI=1S/C17H18O5/c1-10(2)13(9-21-11(3)18)16-14(20-4)7-5-12-6-8-15(19)22-17(12)16/h5-8,13H,1,9H2,2-4H3
InChIKey
KJRYZFDEVYMOEY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
10
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
83.22
TPSA
65.74
LogP / Solubility
WLOGP
3.02
MLOGP
2.67
XLogP3
3.3
Consensus LogP
3
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.74
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.42
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
3
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