CAS RN: 207671-50-9
Rutin Hydrate
Product Availability
Choose a grade to view its available package options.
5 package records2 with current stock2 grade groups
- Product code: ICTR0035
- Purity/Analytical Methods: >94.0%(T)(HPLC)
207671-50-9 / 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one;trihydrate
Basic Information
CAS
207671-50-9
Multi CAS
No
Molecular Formula
C27H36O19
Molecular Weight
664.600000
Exact Mass
664.185079
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O.O.O.O
InChI
InChI=1S/C27H30O16.3H2O/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9;;;/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3;3*1H2/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-;;;/m0.../s1
InChIKey
NLLBWFFSGHKUSY-JPRRWYCFSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
16
Fraction Csp3
0.44
Rotatable bonds
6
H-bond acceptors
16
H-bond donors
10
Molar refractivity
151.04
TPSA
363.93
LogP / Solubility
WLOGP
-4.16
MLOGP
-3.61
XLogP3
-4.16
Consensus LogP
-3.98
Log S (ESOL)
-1.2
Class (ESOL)
Soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.25
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)
-9.73
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
10
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