CAS RN: 26194-57-0
ISOTAXIRESINOL
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS26194-57-0
- Purity/Analytical Methods: >99.0%
26194-57-0 / 4-[(1S,2R,3R)-7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]benzene-1,2-diol
Basic Information
CAS
26194-57-0
Multi CAS
No
Molecular Formula
C19H22O6
Molecular Weight
346.400000
Exact Mass
346.141638
SMILES
COC1=C(C=C2[C@@H]([C@H]([C@@H](CC2=C1)CO)CO)C3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C19H22O6/c1-25-18-6-11-4-12(8-20)14(9-21)19(13(11)7-17(18)24)10-2-3-15(22)16(23)5-10/h2-3,5-7,12,14,19-24H,4,8-9H2,1H3/t12-,14-,19-/m0/s1
InChIKey
GQLVRVYXAHDDLB-PJFSTRORSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
5
Molar refractivity
91.13
TPSA
110.38
LogP / Solubility
WLOGP
1.72
MLOGP
1.53
XLogP3
1.7
Consensus LogP
1.65
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4
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