CAS RN: 1269839-26-0
“1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptane-3,5-diyl diacetate”
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1269839-26-0
- Purity/Analytical Methods: >99.0%
1269839-26-0 / [(3R,5R)-5-acetyloxy-7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl] acetate
Basic Information
CAS
1269839-26-0
Multi CAS
No
Molecular Formula
C23H28O7
Molecular Weight
416.500000
Exact Mass
416.183503
SMILES
CC(=O)O[C@H](CCC1=CC=C(C=C1)O)C[C@@H](CCC2=CC(=C(C=C2)O)O)OC(=O)C
InChI
InChI=1S/C23H28O7/c1-15(24)29-20(10-5-17-3-8-19(26)9-4-17)14-21(30-16(2)25)11-6-18-7-12-22(27)23(28)13-18/h3-4,7-9,12-13,20-21,26-28H,5-6,10-11,14H2,1-2H3/t20-,21-/m1/s1
InChIKey
PBCHINDGXDDCEA-NHCUHLMSSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
3
Molar refractivity
110.25
TPSA
113.29
LogP / Solubility
WLOGP
3.62
MLOGP
3.21
XLogP3
4.1
Consensus LogP
3.64
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.57
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.69
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
No
Synthetic Accessibility
3.5
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