CAS RN: 69168-45-2
1-PYRENEDODECANOIC ACID
Product Availability
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7 package records5 with current stock2 grade groups
- Product code: starshine_CAS69168-45-2
- Purity/Analytical Methods: >99.0%
69168-45-2 / 12-pyren-1-yldodecanoic acid
Basic Information
CAS
69168-45-2
Multi CAS
No
Molecular Formula
C28H32O2
Molecular Weight
400.600000
Exact Mass
400.240230
InChI
InChI=1S/C28H32O2/c29-26(30)14-9-7-5-3-1-2-4-6-8-11-21-15-16-24-18-17-22-12-10-13-23-19-20-25(21)28(24)27(22)23/h10,12-13,15-20H,1-9,11,14H2,(H,29,30)
InChIKey
JORFLUCVQONOPN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
16
Fraction Csp3
0.39
Rotatable bonds
12
H-bond acceptors
1
H-bond donors
1
Molar refractivity
127.66
TPSA
37.3
LogP / Solubility
WLOGP
8.11
MLOGP
7.16
XLogP3
9.5
Consensus LogP
8.26
Log S (ESOL)
-7.04
Class (ESOL)
Insoluble
Log S (Ali)
-8.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.44
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.6
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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