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CAS 1415-73-2 Aloin molecular structure lightbox
CAS RN: 1415-73-2

Aloin

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  • Product code: starshine_CAS1415-73-2
  • Purity/Analytical Methods: >99.0%
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1415-73-2 / (10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one

Standard CAS: 1415-73-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1415-73-2
Multi CAS
No
Molecular Formula
C21H22O9
Molecular Weight
418.400000
Exact Mass
418.126382
SMILES
C1=CC2=C(C(=C1)O)C(=O)C3=C([C@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)CO
InChI
InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1
InChIKey
AFHJQYHRLPMKHU-OSYMLPPYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
9
H-bond donors
7
Molar refractivity
101.18
TPSA
167.91

LogP / Solubility

WLOGP
-0.89
MLOGP
-0.76
XLogP3
-0.1
Consensus LogP
-0.58
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2
Class (SILICOS-IT)
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)
-5.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (14%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (86%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (86%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (86%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 P264, P270, P301+P317, P330, and P501

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