CAS RN: 65639-51-2
4′′,5′′-dehydroisopsoralidin
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS65639-51-2
- Purity/Analytical Methods: >99.0%
65639-51-2 / 6-hydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,14,18,20-octaen-11-one
Basic Information
CAS
65639-51-2
Multi CAS
No
Molecular Formula
C20H14O5
Molecular Weight
334.300000
Exact Mass
334.084124
InChI
InChI=1S/C20H14O5/c1-20(2)6-5-10-7-13-16(9-14(10)25-20)24-19(22)17-12-4-3-11(21)8-15(12)23-18(13)17/h3-9,21H,1-2H3
InChIKey
CTYFEXJZZVARFM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
17
Fraction Csp3
0.15
H-bond acceptors
5
H-bond donors
1
Molar refractivity
95.17
TPSA
72.81
LogP / Solubility
WLOGP
4.58
MLOGP
4.05
XLogP3
4
Consensus LogP
4.21
Log S (ESOL)
-5.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.64
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
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)
-1.51
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
3.5
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