CAS RN: 477-84-9
DAMNACANTHAL
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS477-84-9
- Purity/Analytical Methods: >99.0%
477-84-9 / 3-hydroxy-1-methoxy-9,10-dioxoanthracene-2-carbaldehyde
Basic Information
CAS
477-84-9
Multi CAS
Yes
Molecular Formula
C16H10O5
Molecular Weight
282.250000
Exact Mass
282.052823
InChI
InChI=1S/C16H10O5/c1-21-16-11(7-17)12(18)6-10-13(16)15(20)9-5-3-2-4-8(9)14(10)19/h2-7,18H,1H3
InChIKey
IPDMWUNUULAXLU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
73.35
TPSA
80.67
LogP / Solubility
WLOGP
1.99
MLOGP
1.76
XLogP3
2.5
Consensus LogP
2.08
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.03
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
2.5
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