CAS RN: 4411-26-1
1-Adamantyl Isothiocyanate
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: ICTI0485
4411-26-1 / 1-isothiocyanatoadamantane
Basic Information
CAS
4411-26-1
Multi CAS
No
Molecular Formula
C11H15NS
Molecular Weight
193.310000
Exact Mass
193.092521
InChI
InChI=1S/C11H15NS/c13-7-12-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-6H2
InChIKey
YPKFLUARLJRPQM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.91
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
55.93
TPSA
12.36
LogP / Solubility
WLOGP
3.06
MLOGP
2.69
XLogP3
4.2
Consensus LogP
3.32
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly 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)
-1.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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