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CAS 140631-27-2 12-Hydroxyjasmonic acid molecular structure lightbox
CAS RN: 140631-27-2

12-Hydroxyjasmonic acid

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Batchno.20250816 1mg Out of stock Inquiry
  • Product code: starshine_CAS140631-27-2
  • Purity/Analytical Methods: >99.0%
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140631-27-2 / 2-[(1R,2R)-2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetic acid

Standard CAS: 140631-27-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
140631-27-2
Multi CAS
No
Molecular Formula
C12H18O4
Molecular Weight
226.270000
Exact Mass
226.120509
SMILES
C1CC(=O)[C@@H]([C@H]1CC(=O)O)C/C=C\CCO
InChI
InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/b2-1-/t9-,10-/m1/s1
InChIKey
RZGFUGXQKMEMOO-BSANDHCLSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.67
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
58.93
TPSA
74.6

LogP / Solubility

WLOGP
1.39
MLOGP
1.22
XLogP3
0.4
Consensus LogP
1
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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