CAS RN: 1345826-33-6
PLYZLMIGSHCAEW-UHFFFAOYSA-N
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1345826-33-6
- Purity/Analytical Methods: >99.0%
1345826-33-6 / 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(8-hydroxy-3-methoxy-6-methyl-9,10-dioxoanthracen-1-yl)oxyoxan-2-yl]methoxy]propanoic acid
Basic Information
CAS
1345826-33-6
Multi CAS
No
Molecular Formula
C25H24O13
Molecular Weight
532.400000
Exact Mass
532.121691
SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)OC
InChI
InChI=1S/C25H24O13/c1-9-3-11-18(13(26)4-9)22(32)19-12(20(11)30)5-10(35-2)6-14(19)37-25-24(34)23(33)21(31)15(38-25)8-36-17(29)7-16(27)28/h3-6,15,21,23-26,31,33-34H,7-8H2,1-2H3,(H,27,28)/t15-,21-,23+,24-,25-/m1/s1
InChIKey
PLYZLMIGSHCAEW-MGGJLQIDSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
7
H-bond acceptors
12
H-bond donors
5
Molar refractivity
123.22
TPSA
206.35
LogP / Solubility
WLOGP
-0.31
MLOGP
-0.23
XLogP3
1
Consensus LogP
0.15
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
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)
-6.19
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
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