[email protected]
CAS 9004-39-1 CELLULOSE ACETATE PROPIONATE molecular structure lightbox
CAS RN: 9004-39-1

CELLULOSE ACETATE PROPIONATE

  • Product code: BeautyPersonalHomeCare-2295
GET A QUOTE

9004-39-1 / 2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;[4,5,6-triacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate;[4,5,6-tri(propanoyloxy)-3-[3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate

Standard CAS: 9004-39-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
9004-39-1
Multi CAS
Yes
Molecular Formula
C76H114O49
Molecular Weight
1811.700000
Exact Mass
1810.642870
InChI
InChI=1S/C36H54O19.C28H38O19.C12H22O11/c1-9-21(37)45-17-19-29(49-23(39)11-3)31(50-24(40)12-4)34(53-27(43)15-7)36(48-19)55-30-20(18-46-22(38)10-2)47-35(54-28(44)16-8)33(52-26(42)14-6)32(30)51-25(41)13-5;1-11(29)37-9-19-21(39-13(3)31)23(40-14(4)32)26(43-17(7)35)28(46-19)47-22-20(10-38-12(2)30)45-27(44-18(8)36)25(42-16(6)34)24(22)41-15(5)33;13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h19-20,29-36H,9-18H2,1-8H3;19-28H,9-10H2,1-8H3;3-20H,1-2H2
InChIKey
HKQOBOMRSSHSTC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
125
Fraction Csp3
0.79
Rotatable bonds
36
H-bond acceptors
49
H-bond donors
8
Molar refractivity
395.55
TPSA
665.71

LogP / Solubility

WLOGP
-3.94
MLOGP
-3.27
XLogP3
-3.94
Consensus LogP
-3.72
Log S (ESOL)
-6.22
Class (ESOL)
Insoluble
Log S (Ali)
-11.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.49
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-16.57

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

Customers Also Viewed

Get In Touch

Contact Us