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CAS 17365-11-6 THEOGALLIN molecular structure lightbox
CAS RN: 17365-11-6

THEOGALLIN

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  • Product code: starshine_CAS17365-11-6
  • Purity/Analytical Methods: >99.0%
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17365-11-6 / (1S,3R,4R,5R)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid

Standard CAS: 17365-11-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17365-11-6
Multi CAS
No
Molecular Formula
C14H16O10
Molecular Weight
344.270000
Exact Mass
344.074347
SMILES
C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O
InChI
InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/t8-,9-,11-,14+/m1/s1
InChIKey
LDPLFHGGZNSKDS-FTBFGRRBSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
9
H-bond donors
7
Molar refractivity
74.47
TPSA
184.98

LogP / Solubility

WLOGP
-1.34
MLOGP
-1.16
XLogP3
-1.2
Consensus LogP
-1.23
Log S (ESOL)
-1.12
Class (ESOL)
Soluble
Log S (Ali)
-1.42
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.15
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
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)
-5.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4.5

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