CAS RN: 4375-26-2
2-allyl-2-isopropylmalonic acid
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260525 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINA927195
4375-26-2 / 2-propan-2-yl-2-prop-2-enylpropanedioic acid
Basic Information
CAS
4375-26-2
Multi CAS
No
Molecular Formula
C9H14O4
Molecular Weight
186.200000
Exact Mass
186.089209
InChI
InChI=1S/C9H14O4/c1-4-5-9(6(2)3,7(10)11)8(12)13/h4,6H,1,5H2,2-3H3,(H,10,11)(H,12,13)
InChIKey
MORSFNYILHFXPU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.56
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
47.36
TPSA
74.6
LogP / Solubility
WLOGP
1.37
MLOGP
1.21
XLogP3
1.8
Consensus LogP
1.46
Log S (ESOL)
-1.53
Class (ESOL)
Soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
Class (SILICOS-IT)
Moderately 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)
-2.88
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
1.5
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