CAS RN: 1835759-69-7
1-isothiocyanato-PEG4-Alcohol
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1835759-69-7
- Purity/Analytical Methods: >99.0%
1835759-69-7 / 2-[2-[2-(2-isothiocyanatoethoxy)ethoxy]ethoxy]ethanol
Basic Information
CAS
1835759-69-7
Multi CAS
No
Molecular Formula
C9H17NO4S
Molecular Weight
235.300000
Exact Mass
235.087829
SMILES
C(COCCOCCOCCO)N=C=S
InChI
InChI=1S/C9H17NO4S/c11-2-4-13-6-8-14-7-5-12-3-1-10-9-15/h11H,1-8H2
InChIKey
ZFBITNPIULLZRY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.89
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
1
Molar refractivity
59.44
TPSA
60.28
LogP / Solubility
WLOGP
0.13
MLOGP
0.12
XLogP3
0.5
Consensus LogP
0.25
Log S (ESOL)
-0.66
Class (ESOL)
Very soluble
Log S (Ali)
-1.58
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.62
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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