CAS RN: 1313738-90-7
3,4-Dihydroxy-9,10-dioxo-N-(4-(trifluoroMethyl)phenyl)-9,10-dihydroanthracene-2-sulfonaMide
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- Product code: starshine_CAS1313738-90-7
- Purity/Analytical Methods: >99.0%
1313738-90-7 / 3,4-dihydroxy-9,10-dioxo-N-[4-(trifluoromethyl)phenyl]anthracene-2-sulfonamide
Basic Information
CAS
1313738-90-7
Multi CAS
No
Molecular Formula
C21H12F3NO6S
Molecular Weight
463.400000
Exact Mass
463.033743
SMILES
C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)NC4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C21H12F3NO6S/c22-21(23,24)10-5-7-11(8-6-10)25-32(30,31)15-9-14-16(20(29)19(15)28)18(27)13-4-2-1-3-12(13)17(14)26/h1-9,25,28-29H
InChIKey
XKVNBCMGEUDKNP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
3
Molar refractivity
105.33
TPSA
120.77
LogP / Solubility
WLOGP
3.69
MLOGP
3.28
XLogP3
4.7
Consensus LogP
3.89
Log S (ESOL)
-5.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.1
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.92
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
No
Synthetic Accessibility
3
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