CAS RN: 475-25-2
HEMATEIN
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS475-25-2
- Purity/Analytical Methods: >99.0%
475-25-2 / 3,4,6a-trihydroxy-7,11-dihydro-6H-indeno[2,1-c]chromene-9,10-dione
Basic Information
CAS
475-25-2
Multi CAS
Yes
Molecular Formula
C16H12O6
Molecular Weight
300.260000
Exact Mass
300.063388
InChI
InChI=1S/C16H12O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-3,17,20-21H,4-6H2
InChIKey
UHIAOZUHJYDVBH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
6
H-bond donors
3
Molar refractivity
74.47
TPSA
104.06
LogP / Solubility
WLOGP
0.85
MLOGP
0.76
XLogP3
-1.1
Consensus LogP
0.17
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.31
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5
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