CAS RN: 72943-88-5
Octadecyl p-coumarate
Product Availability
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS72943-88-5
- Purity/Analytical Methods: >99.0%
72943-88-5 / octadecyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Basic Information
CAS
72943-88-5
Multi CAS
Yes
Molecular Formula
C27H44O3
Molecular Weight
416.600000
Exact Mass
416.329045
InChI
InChI=1S/C27H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-30-27(29)23-20-25-18-21-26(28)22-19-25/h18-23,28H,2-17,24H2,1H3/b23-20+
InChIKey
SXXOKKBSVARFFB-BSYVCWPDSA-N
Physical Properties
Melting Point
99 - 100 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
19
H-bond acceptors
3
H-bond donors
1
Molar refractivity
127.65
TPSA
46.53
LogP / Solubility
WLOGP
8.21
MLOGP
7.25
XLogP3
10.7
Consensus LogP
8.72
Log S (ESOL)
-6.49
Class (ESOL)
Insoluble
Log S (Ali)
-8.9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.46
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)
0.57
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
2.5
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