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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
51193-99-8 / 3-methylhept-6-en-1-yn-3-ol
Basic Information
CAS
51193-99-8
Multi CAS
No
Molecular Formula
C8H12O
Molecular Weight
124.180000
Exact Mass
124.088815
InChI
InChI=1S/C8H12O/c1-4-6-7-8(3,9)5-2/h2,4,9H,1,6-7H2,3H3
InChIKey
PVJVUJJZSINIGV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
38.89
TPSA
20.23
LogP / Solubility
WLOGP
1.34
MLOGP
1.17
XLogP3
1.3
Consensus LogP
1.27
Log S (ESOL)
-1.25
Class (ESOL)
Soluble
Log S (Ali)
-1.54
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.94
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)
-2.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
