CAS RN: 63565-07-1
8-Benzoyl-5,7-dihydroxy-2,2-diMethylchroMane
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS63565-07-1
- Purity/Analytical Methods: >99.0%
63565-07-1 / (5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)-phenylmethanone
Basic Information
CAS
63565-07-1
Multi CAS
No
Molecular Formula
C18H18O4
Molecular Weight
298.300000
Exact Mass
298.120509
InChI
InChI=1S/C18H18O4/c1-18(2)9-8-12-13(19)10-14(20)15(17(12)22-18)16(21)11-6-4-3-5-7-11/h3-7,10,19-20H,8-9H2,1-2H3
InChIKey
QEIRIDQYHRTGBH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
82.67
TPSA
66.76
LogP / Solubility
WLOGP
3.43
MLOGP
3.03
XLogP3
4.1
Consensus LogP
3.52
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.69
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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