![CAS 178119-00-1 NBD-PE [N-(7-Nitrobenz-2-oxa-1,3-diazol-4-yl)-1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolaMine, triethylaMMoniuM salt] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/178119-00-1.gif)
CAS RN: 178119-00-1
NBD-PE [N-(7-Nitrobenz-2-oxa-1,3-diazol-4-yl)-1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolaMine, triethylaMMoniuM salt]
Product Availability
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3 package records2 with current stock
- Product code: starshine_CAS178119-00-1
- Purity/Analytical Methods: >99.0%
178119-00-1 / N,N-diethylethanamine;[(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate
Basic Information
CAS
178119-00-1
Multi CAS
No
Molecular Formula
C49H90N5O11P
Molecular Weight
956.200000
Exact Mass
955.637446
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-])OC(=O)CCCCCCCCCCCCCCC.CCN(CC)CC
InChI
InChI=1S/C43H75N4O11P.C6H15N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-40(48)54-35-37(57-41(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-56-59(52,53)55-34-33-44-38-31-32-39(47(50)51)43-42(38)45-58-46-43;1-4-7(5-2)6-3/h31-32,37,44H,3-30,33-36H2,1-2H3,(H,52,53);4-6H2,1-3H3/t37-;/m1./s1
InChIKey
LEJHDNAGUHKMLR-GKEJWYBXSA-N
Computed Properties
Structural Parameters
Heavy atom count
66
Aromatic heavy atom count
9
Fraction Csp3
0.84
Rotatable bonds
43
H-bond acceptors
14
H-bond donors
2
Molar refractivity
263.6
TPSA
205.69
LogP / Solubility
WLOGP
13.44
MLOGP
11.92
XLogP3
13.44
Consensus LogP
12.93
Log S (ESOL)
-11.5
Class (ESOL)
Insoluble
Log S (Ali)
-17.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-22.19
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.99
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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