CAS RN: 14617-85-7
4-NITROPHENYL MYRISTATE
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS14617-85-7
- Purity/Analytical Methods: >99.0%
14617-85-7 / (4-nitrophenyl) tetradecanoate
Basic Information
CAS
14617-85-7
Multi CAS
No
Molecular Formula
C20H31NO4
Molecular Weight
349.500000
Exact Mass
349.225308
SMILES
CCCCCCCCCCCCCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C20H31NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(22)25-19-16-14-18(15-17-19)21(23)24/h14-17H,2-13H2,1H3
InChIKey
ZBBNFJIVAHGZKA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
14
H-bond acceptors
4
Molar refractivity
99.81
TPSA
69.44
LogP / Solubility
WLOGP
6.2
MLOGP
5.48
XLogP3
7.7
Consensus LogP
6.46
Log S (ESOL)
-5.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.76
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)
-0.45
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P264, P280, P302+P352, P321, P332+P317, and P362+P364
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