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 | Shanghai | Inquiry |
6856-31-1 / 1,1-diphenyl-3-piperidin-1-ylpropan-1-ol;methanesulfonic acid
Basic Information
CAS
6856-31-1
Multi CAS
Yes
Molecular Formula
C21H29NO4S
Molecular Weight
391.500000
Exact Mass
391.181730
InChI
InChI=1S/C20H25NO.CH4O3S/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21;1-5(2,3)4/h1-2,4-7,10-13,22H,3,8-9,14-17H2;1H3,(H,2,3,4)
InChIKey
VNJHUUNVDMYCRH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
108.26
TPSA
77.84
LogP / Solubility
WLOGP
3.3
MLOGP
2.93
XLogP3
3.3
Consensus LogP
3.18
Log S (ESOL)
-4.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.55
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Customers Also Viewed
-
-
-
-
-
-
PALMITOYL-DL-CARNITINE CHLORIDE
- CAS RN: 6865-14-1
- Product Code: starshine_CAS6865-14-1
- Purity/Analytical method: >99.0%
