CAS RN: 194857-83-5
2-(4-hydroxy-2,6-dimethylbenzyl)-2-methylmalonic acid diethyl ester
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250325 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINH926958
194857-83-5 / diethyl 2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-2-methylpropanedioate
Basic Information
CAS
194857-83-5
Multi CAS
No
Molecular Formula
C17H24O5
Molecular Weight
308.400000
Exact Mass
308.162374
SMILES
CCOC(=O)C(C)(CC1=C(C=C(C=C1C)O)C)C(=O)OCC
InChI
InChI=1S/C17H24O5/c1-6-21-15(19)17(5,16(20)22-7-2)10-14-11(3)8-13(18)9-12(14)4/h8-9,18H,6-7,10H2,1-5H3
InChIKey
JCUTXWNBAQOYIB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
82.66
TPSA
72.83
LogP / Solubility
WLOGP
2.68
MLOGP
2.37
XLogP3
3.6
Consensus LogP
2.88
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
