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 | Beijing | Inquiry |
4272-07-5 / 12-(phenylmethoxycarbonylamino)dodecanoic acid
Basic Information
CAS
4272-07-5
Multi CAS
No
Molecular Formula
C20H31NO4
Molecular Weight
349.500000
Exact Mass
349.225308
InChI
InChI=1S/C20H31NO4/c22-19(23)15-11-6-4-2-1-3-5-7-12-16-21-20(24)25-17-18-13-9-8-10-14-18/h8-10,13-14H,1-7,11-12,15-17H2,(H,21,24)(H,22,23)
InChIKey
QENTWRVYFIAEFV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
14
H-bond acceptors
3
H-bond donors
2
Molar refractivity
98.44
TPSA
75.63
LogP / Solubility
WLOGP
4.9
MLOGP
4.33
XLogP3
5.3
Consensus LogP
4.84
Log S (ESOL)
-4.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.68
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
