CAS RN: 25213-39-2
STYRENE/BUTYL METHACRYLATE COPOLYMER
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Product code:
starshine_CAS25213-39-2
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Purity/Analytical Methods:
>99.0%
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25213-39-2 / butyl 2-methylprop-2-enoate;styrene
Standard CAS: 25213-39-2
Multi CAS: No
Basic Information
CAS
25213-39-2
Multi CAS
No
Molecular Formula
C16H22O2
Molecular Weight
246.340000
Exact Mass
246.161980
SMILES
CCCCOC(=O)C(=C)C.C=CC1=CC=CC=C1
InChI
InChI=1S/C8H14O2.C8H8/c1-4-5-6-10-8(9)7(2)3;1-2-8-6-4-3-5-7-8/h2,4-6H2,1,3H3;2-7H,1H2
InChIKey
DFYKHEXCUQCPEB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
77.21
TPSA
26.3
LogP / Solubility
WLOGP
4.24
MLOGP
3.73
XLogP3
4.24
Consensus LogP
4.07
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.38
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.22
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