CAS RN: 1363444-70-5
WS DBCO-Biotin
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS1363444-70-5
- Purity/Analytical Methods: >99.0%
1363444-70-5 / 3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-1-oxopropane-2-sulfonic acid
Basic Information
CAS
1363444-70-5
Multi CAS
No
Molecular Formula
C31H35N5O7S2
Molecular Weight
653.800000
Exact Mass
653.197791
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCC(C(=O)NCCC(=O)N3CC4=CC=CC=C4C#CC5=CC=CC=C53)S(=O)(=O)O)NC(=O)N2
InChI
InChI=1S/C31H35N5O7S2/c37-27(12-6-5-11-25-29-23(19-44-25)34-31(40)35-29)33-17-26(45(41,42)43)30(39)32-16-15-28(38)36-18-22-9-2-1-7-20(22)13-14-21-8-3-4-10-24(21)36/h1-4,7-10,23,25-26,29H,5-6,11-12,15-19H2,(H,32,39)(H,33,37)(H2,34,35,40)(H,41,42,43)/t23-,25-,26?,29-/m0/s1
InChIKey
XDEWKDCHVSWNBX-MXGHRJRVSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
12
Fraction Csp3
0.42
Rotatable bonds
12
H-bond acceptors
7
H-bond donors
5
Molar refractivity
169.98
TPSA
174.01
LogP / Solubility
WLOGP
1.54
MLOGP
1.41
XLogP3
0.9
Consensus LogP
1.28
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.63
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
No
Log Kp (skin permeation)
-5.62
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
7
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