CAS RN: 8005-44-5
CETEARYL ALCOHOL
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS8005-44-5
- Purity/Analytical Methods: >99.0%
8005-44-5 / hexadecan-1-ol;octadecan-1-ol
Basic Information
CAS
8005-44-5
Multi CAS
No
Molecular Formula
C34H72O2
Molecular Weight
512.900000
Exact Mass
512.553232
InChI
InChI=1S/C18H38O.C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h19H,2-18H2,1H3;17H,2-16H2,1H3
InChIKey
UBHWBODXJBSFLH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Fraction Csp3
1
Rotatable bonds
30
H-bond acceptors
2
H-bond donors
2
Molar refractivity
164.03
TPSA
40.46
LogP / Solubility
WLOGP
11.7
MLOGP
10.33
XLogP3
11.7
Consensus LogP
11.24
Log S (ESOL)
-8.41
Class (ESOL)
Insoluble
Log S (Ali)
-12.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.31
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
2.46
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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