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CAS 201036-16-0 1,2-DIPHYTANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE molecular structure lightbox
CAS RN: 201036-16-0

1,2-DIPHYTANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250123 100mg Out of stock 5-7 business days Inquiry
Batchno.20251109 20mg In stock Shanghai Inquiry
  • Product code: starshine_CAS201036-16-0
  • Purity/Analytical Methods: >99.0%
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201036-16-0 / [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate

Standard CAS: 201036-16-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
201036-16-0
Multi CAS
No
Molecular Formula
C45H90NO8P
Molecular Weight
804.200000
Exact Mass
803.640406
SMILES
CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C
InChI
InChI=1S/C45H90NO8P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)31-44(47)51-33-43(34-53-55(49,50)52-30-29-46)54-45(48)32-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-43H,11-34,46H2,1-10H3,(H,49,50)/t37?,38?,39?,40?,41?,42?,43-/m1/s1
InChIKey
XLPHMKQBBCKEFO-DHYROEPTSA-N

Computed Properties

Structural Parameters

Heavy atom count
55
Fraction Csp3
0.96
Rotatable bonds
37
H-bond acceptors
8
H-bond donors
2
Molar refractivity
228.62
TPSA
134.38

LogP / Solubility

WLOGP
12.46
MLOGP
11.04
XLogP3
12.6
Consensus LogP
12.03
Log S (ESOL)
-10.24
Class (ESOL)
Insoluble
Log S (Ali)
-15.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.67
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.22

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
8

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