Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: >97%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
435275-07-3 / 4,5-dihydroxyocta-3,5-diene-2,7-dione
Basic Information
CAS
435275-07-3
Multi CAS
Yes
Molecular Formula
C8H10O4
Molecular Weight
170.160000
Exact Mass
170.057909
InChI
InChI=1S/C8H10O4/c1-5(9)3-7(11)8(12)4-6(2)10/h3-4,11-12H,1-2H3/b7-3-,8-4-
InChIKey
HLFIPASKZAVILY-VHOZIDCHSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
42.79
TPSA
74.6
LogP / Solubility
WLOGP
1.05
MLOGP
0.92
XLogP3
0.5
Consensus LogP
0.82
Log S (ESOL)
-1.36
Class (ESOL)
Soluble
Log S (Ali)
-1.71
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2
Class (SILICOS-IT)
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)
-3.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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