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: 5g, 25g
- Available purity: >95%
- Inventory rows with stock: 2
- 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.
58016-28-7 / methyl 2,4-dihydroxy-6-pentylbenzoate
Basic Information
CAS
58016-28-7
Multi CAS
No
Molecular Formula
C13H18O4
Molecular Weight
238.280000
Exact Mass
238.120509
InChI
InChI=1S/C13H18O4/c1-3-4-5-6-9-7-10(14)8-11(15)12(9)13(16)17-2/h7-8,14-15H,3-6H2,1-2H3
InChIKey
RQGAOBDPFOADCM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
64.34
TPSA
66.76
LogP / Solubility
WLOGP
2.62
MLOGP
2.31
XLogP3
4
Consensus LogP
2.98
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
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)
-2.32
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
1.5
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