CAS RN: 2094574-06-6
(2R,3R,4R,5S)-1,6-bis(hexadecylamino)hexane-2,3,4,5-tetraol
Product Availability
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2 package records2 with current stock1 grade group
- Product code: LINR887563
2094574-06-6 / (2R,3R,4R,5S)-1,6-bis(hexadecylamino)hexane-2,3,4,5-tetrol
Basic Information
CAS
2094574-06-6
Multi CAS
No
Molecular Formula
C38H80N2O4
Molecular Weight
629.100000
Exact Mass
628.611809
SMILES
CCCCCCCCCCCCCCCCNC[C@H]([C@H]([C@@H]([C@H](CNCCCCCCCCCCCCCCCC)O)O)O)O
InChI
InChI=1S/C38H80N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-33-35(41)37(43)38(44)36(42)34-40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-44H,3-34H2,1-2H3/t35-,36+,37-,38-/m1/s1
InChIKey
ZQNNKLUCKJTSNH-OQYJSAOUSA-N
Computed Properties
Structural Parameters
Heavy atom count
44
Fraction Csp3
1
Rotatable bonds
37
H-bond acceptors
6
H-bond donors
6
Molar refractivity
190.39
TPSA
104.98
LogP / Solubility
WLOGP
8.57
MLOGP
7.59
XLogP3
12.4
Consensus LogP
9.52
Log S (ESOL)
-6.7
Class (ESOL)
Insoluble
Log S (Ali)
-10.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.3
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.47
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
6
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