CAS RN: 70981-96-3
15(S)-HPETE
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS70981-96-3
- Purity/Analytical Methods: >99.0%
70981-96-3 / 15-hydroperoxyicosa-5,8,11,13-tetraenoic acid
Basic Information
CAS
70981-96-3
Multi CAS
Yes
Molecular Formula
C20H32O4
Molecular Weight
336.500000
Exact Mass
336.230060
InChI
InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1
InChIKey
BFWYTORDSFIVKP-VAEKSGALSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.55
Rotatable bonds
15
H-bond acceptors
3
H-bond donors
2
Molar refractivity
98.92
TPSA
66.76
LogP / Solubility
WLOGP
5.68
MLOGP
5.02
XLogP3
5.1
Consensus LogP
5.27
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.37
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
No
Log Kp (skin permeation)
-0.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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