CAS RN: 55285-14-8
Carbosulfan solution, 1.00mg/ml
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock3 grade groups
- Product code: LINC805502
55285-14-8 / (2,2-dimethyl-3H-1-benzofuran-7-yl) N-(dibutylamino)sulfanyl-N-methylcarbamate
Basic Information
CAS
55285-14-8
Multi CAS
Yes
Molecular Formula
C20H32N2O3S
Molecular Weight
380.500000
Exact Mass
380.213364
InChI
InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3
InChIKey
JLQUFIHWVLZVTJ-UHFFFAOYSA-N
Physical Properties
Physical Description
Carbosulfan is a viscous brown liquid.
Brown viscous liquid; [Merck Index] Medium yellow viscous liquid; Odorless to slight amine odor; [EFSA: DAR - Vol. 1]
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
9
H-bond acceptors
5
Molar refractivity
107.62
TPSA
42.01
LogP / Solubility
WLOGP
5.3
MLOGP
4.68
XLogP3
5.7
Consensus LogP
5.23
Log S (ESOL)
-5.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.61
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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