CAS RN: 3882-14-2
Monoallyl Phthalate
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS3882-14-2
- Purity/Analytical Methods: >99.0%
3882-14-2 / 2-prop-2-enoxycarbonylbenzoic acid
Basic Information
CAS
3882-14-2
Multi CAS
Yes
Molecular Formula
C11H10O4
Molecular Weight
206.190000
Exact Mass
206.057909
InChI
InChI=1S/C11H10O4/c1-2-7-15-11(14)9-6-4-3-5-8(9)10(12)13/h2-6H,1,7H2,(H,12,13)
InChIKey
UIYHUUARNKRKGV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.09
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.88
TPSA
63.6
LogP / Solubility
WLOGP
1.73
MLOGP
1.52
XLogP3
2.3
Consensus LogP
1.85
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
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)
-2.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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