CAS RN: 40623-75-4
ACRYLIC ACID/ACRYLAMIDOMETHYL PROPANE SULFONIC ACID COPOLYMER
- Product code: BeautyPersonalHomeCare-276
40623-75-4 / prop-2-enoic acid;2-(prop-2-enoylamino)butane-2-sulfonic acid
Basic Information
CAS
40623-75-4
Multi CAS
Yes
Molecular Formula
C10H17NO6S
Molecular Weight
279.310000
Exact Mass
279.077658
InChI
InChI=1S/C7H13NO4S.C3H4O2/c1-4-6(9)8-7(3,5-2)13(10,11)12;1-2-3(4)5/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);2H,1H2,(H,4,5)
InChIKey
YVDXQYOOUXSXMU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
66.42
TPSA
120.77
LogP / Solubility
WLOGP
0.56
MLOGP
0.5
XLogP3
0.56
Consensus LogP
0.54
Log S (ESOL)
-1.59
Class (ESOL)
Soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.54
Class (SILICOS-IT)
Moderately 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)
-4.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
