CAS RN: 32451-88-0
Isochlorogenic acid C
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS32451-88-0
- Purity/Analytical Methods: >99.0%
32451-88-0 / (1R,3R,4S,5R)-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
Basic Information
CAS
32451-88-0
Multi CAS
Yes
Molecular Formula
C25H24O12
Molecular Weight
516.400000
Exact Mass
516.126776
InChI
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/t19-,20-,23+,25-/m1/s1
InChIKey
UFCLZKMFXSILNL-GCBRTHAASA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
7
H-bond acceptors
11
H-bond donors
7
Molar refractivity
125.2
TPSA
211.28
LogP / Solubility
WLOGP
1.03
MLOGP
0.94
XLogP3
1.5
Consensus LogP
1.16
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.71
Class (SILICOS-IT)
Slightly 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)
-5.14
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
6
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