CAS RN: 97191-42-9
18-Hydroxytritriacontan-16-one
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS97191-42-9
- Purity/Analytical Methods: >99.0%
97191-42-9 / 18-hydroxytritriacontan-16-one
Basic Information
CAS
97191-42-9
Multi CAS
No
Molecular Formula
C33H66O2
Molecular Weight
494.900000
Exact Mass
494.506281
InChI
InChI=1S/C33H66O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(34)31-33(35)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,34H,3-31H2,1-2H3
InChIKey
YICMKZPWMNXNFS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Fraction Csp3
0.97
Rotatable bonds
30
H-bond acceptors
2
H-bond donors
1
Molar refractivity
156.25
TPSA
37.3
LogP / Solubility
WLOGP
11.27
MLOGP
9.95
XLogP3
14.3
Consensus LogP
11.84
Log S (ESOL)
-8.03
Class (ESOL)
Insoluble
Log S (Ali)
-11.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.83
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)
2.26
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
3
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