CAS RN: 623172-56-5
(S)-6-Amino-2-((S)-2-((S)-6-amino-2-palmitamidohexanamido)-3-methylbutanamido)hexanoic acid compound with 2,2,2-trifluoroacetic acid (1:2)
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3 package records0 with current stock1 grade group
- Product code: LINS901442
623172-56-5 / (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid;bis(2,2,2-trifluoroacetic acid)
Basic Information
CAS
623172-56-5
Multi CAS
Yes
Molecular Formula
C37F6H67N5O9
Molecular Weight
839.900000
Exact Mass
839.484298
InChI
InChI=1S/C33H65N5O5.2C2HF3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23-29(39)36-27(21-17-19-24-34)31(40)38-30(26(2)3)32(41)37-28(33(42)43)22-18-20-25-35;2*3-2(4,5)1(6)7/h26-28,30H,4-25,34-35H2,1-3H3,(H,36,39)(H,37,41)(H,38,40)(H,42,43);2*(H,6,7)/t27-,28-,30-;;/m0../s1
InChIKey
FKCOHLNFINRFFR-RROPMPDHSA-N
Computed Properties
Structural Parameters
Heavy atom count
57
Fraction Csp3
0.84
Rotatable bonds
29
H-bond acceptors
8
H-bond donors
8
Molar refractivity
201.77
TPSA
251.24
LogP / Solubility
WLOGP
6.19
MLOGP
5.52
XLogP3
6.19
Consensus LogP
5.97
Log S (ESOL)
-7.03
Class (ESOL)
Insoluble
Log S (Ali)
-10.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.74
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)
-3.45
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
5.5
