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
- Available purity: ≥95%
- 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.
685111-87-9 / (1S)-1-pyridin-4-ylpropane-1,3-diol
Basic Information
CAS
685111-87-9
Multi CAS
Yes
Molecular Formula
C8H11NO2
Molecular Weight
153.180000
Exact Mass
153.078979
InChI
InChI=1S/C8H11NO2/c10-6-3-8(11)7-1-4-9-5-2-7/h1-2,4-5,8,10-11H,3,6H2/t8-/m0/s1
InChIKey
QDPWSASGSYTONB-QMMMGPOBSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
40.9
TPSA
53.35
LogP / Solubility
WLOGP
0.5
MLOGP
0.43
XLogP3
-0.3
Consensus LogP
0.21
Log S (ESOL)
-1.31
Class (ESOL)
Soluble
Log S (Ali)
-1.18
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.43
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)
-3.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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