CAS RN: 8002-33-3
Sulfonated castor oil
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS8002-33-3
- Purity/Analytical Methods: >99.0%
8002-33-3 / disodium;(Z,12R)-12-hydroxy-18-sulfonatooctadec-9-enoate
Basic Information
CAS
8002-33-3
Multi CAS
Yes
Molecular Formula
C18H32NA2O6S
Molecular Weight
422.500000
Exact Mass
422.171498
InChI
InChI=1S/C18H34O6S.2Na/c19-17(14-10-7-8-12-16-25(22,23)24)13-9-5-3-1-2-4-6-11-15-18(20)21;;/h5,9,17,19H,1-4,6-8,10-16H2,(H,20,21)(H,22,23,24);;/q;2*+1/p-2/b9-5-;;/t17-;;/m0../s1
InChIKey
GBHFRFNAIRYOIZ-WHYMNKIFSA-L
Computed Properties
Structural Parameters
Heavy atom count
27
Fraction Csp3
0.83
Rotatable bonds
17
H-bond acceptors
6
H-bond donors
1
Molar refractivity
94.74
TPSA
117.56
LogP / Solubility
WLOGP
-3.72
MLOGP
-3.25
XLogP3
-3.72
Consensus LogP
-3.56
Log S (ESOL)
1.01
Class (ESOL)
Highly soluble
Log S (Ali)
-0.34
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.36
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
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)
-7.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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