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CAS 4426-87-3 HEXADECYL ISOTHIOCYANATE molecular structure lightbox
CAS RN: 4426-87-3

HEXADECYL ISOTHIOCYANATE

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  • Product code: starshine_CAS4426-87-3
  • Purity/Analytical Methods: >99.0%
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4426-87-3 / 1-isothiocyanatohexadecane

Standard CAS: 4426-87-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
4426-87-3
Multi CAS
No
Molecular Formula
C17H33NS
Molecular Weight
283.500000
Exact Mass
283.233371
InChI
InChI=1S/C17H33NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19/h2-16H2,1H3
InChIKey
KLULJVSOVKADRQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.94
Rotatable bonds
15
H-bond acceptors
2
Molar refractivity
90.21
TPSA
12.36

LogP / Solubility

WLOGP
6.57
MLOGP
5.79
XLogP3
9.3
Consensus LogP
7.22
Log S (ESOL)
-4.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.76
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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