CAS RN: 1665-56-1
(2Z,4S,4aS,12aS)-2-(amino-hydroxy-methylidene)-4-dimethylamino-10,11,1 2a-trihydroxy-6-methyl-4a,5-dihydro-4H-tetracene-1,3,12-trione
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: starshine_CAS1665-56-1
- Purity/Analytical Methods: >99.0%
1665-56-1 / (4S,4aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
Basic Information
CAS
1665-56-1
Multi CAS
No
Molecular Formula
C22H22N2O7
Molecular Weight
426.400000
Exact Mass
426.142701
SMILES
CC1=C2C=CC=C(C2=C(C3=C1C[C@H]4[C@@H](C(=O)C(=C([C@]4(C3=O)O)O)C(=O)N)N(C)C)O)O
InChI
InChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-26,29,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1
InChIKey
KTTKGQINVKPHLY-DOCRCCHOSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
10
Fraction Csp3
0.32
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
5
Molar refractivity
109.82
TPSA
161.39
LogP / Solubility
WLOGP
0.46
MLOGP
0.43
XLogP3
2.4
Consensus LogP
1.1
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.05
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
