CAS RN: 7380-40-7
Bergamottin
Product Availability
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2 package records2 with current stock2 grade groups
- Product code: ICTB3943
- Purity/Analytical Methods: >98.0%(HPLC)
7380-40-7 / 4-(3,7-dimethylocta-2,6-dienoxy)furo[3,2-g]chromen-7-one
Basic Information
CAS
7380-40-7
Multi CAS
Yes
Molecular Formula
C21H22O4
Molecular Weight
338.400000
Exact Mass
338.151809
InChI
InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3
InChIKey
DBMJZOMNXBSRED-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
13
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
100.17
TPSA
52.58
LogP / Solubility
WLOGP
5.61
MLOGP
4.95
XLogP3
5.6
Consensus LogP
5.39
Log S (ESOL)
-5.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.24
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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