Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥96%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥96% | 0 Out of Stock | Hong Kong | Inquiry |
5085-95-0 / 3-[4-(3-hydroxyphenoxy)phenoxy]phenol
Basic Information
CAS
5085-95-0
Multi CAS
No
Molecular Formula
C18H14O4
Molecular Weight
294.300000
Exact Mass
294.089209
InChI
InChI=1S/C18H14O4/c19-13-3-1-5-17(11-13)21-15-7-9-16(10-8-15)22-18-6-2-4-14(20)12-18/h1-12,19-20H
InChIKey
CHBWEVDVYGBMEJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
18
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
82.8
TPSA
58.92
LogP / Solubility
WLOGP
4.68
MLOGP
4.13
XLogP3
4.3
Consensus LogP
4.37
Log S (ESOL)
-4.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.94
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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