CAS RN: 4707-33-9
Β-LAPACHONE
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5 package records2 with current stock1 grade group
- Product code: starshine_CAS4707-33-9
- Purity/Analytical Methods: >99.0%
4707-33-9 / 2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione
Basic Information
CAS
4707-33-9
Multi CAS
Yes
Molecular Formula
C15H14O3
Molecular Weight
242.270000
Exact Mass
242.094294
InChI
InChI=1S/C15H14O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6H,7-8H2,1-2H3
InChIKey
PJWHOPKRRBUSDH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
3
Molar refractivity
66.53
TPSA
43.37
LogP / Solubility
WLOGP
2.91
MLOGP
2.56
XLogP3
2.6
Consensus LogP
2.69
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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