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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
42501-29-1 / 2-[(5S,7R)-3-chloro-1-adamantyl]acetic acid
Basic Information
CAS
42501-29-1
Multi CAS
Yes
Molecular Formula
C12H17CLO2
Molecular Weight
228.710000
Exact Mass
228.091708
InChI
InChI=1S/C12H17ClO2/c13-12-4-8-1-9(5-12)3-11(2-8,7-12)6-10(14)15/h8-9H,1-7H2,(H,14,15)
InChIKey
JLHRDMZSPPRYGL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
57.95
TPSA
37.3
LogP / Solubility
WLOGP
3.04
MLOGP
2.68
XLogP3
2.8
Consensus LogP
2.84
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
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)
-1.96
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
7
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