CAS RN: 225797-46-6
N-BOC-BIOTINYLETHYLENEDIAMINE
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS225797-46-6
- Purity/Analytical Methods: >99.0%
225797-46-6 / tert-butyl N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]carbamate
Basic Information
CAS
225797-46-6
Multi CAS
No
Molecular Formula
C17H30N4O4S
Molecular Weight
386.500000
Exact Mass
386.198777
SMILES
CC(C)(C)OC(=O)NCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2
InChI
InChI=1S/C17H30N4O4S/c1-17(2,3)25-16(24)19-9-8-18-13(22)7-5-4-6-12-14-11(10-26-12)20-15(23)21-14/h11-12,14H,4-10H2,1-3H3,(H,18,22)(H,19,24)(H2,20,21,23)/t11-,12-,14-/m0/s1
InChIKey
DEUNEHFEIXQVDG-OBJOEFQTSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Fraction Csp3
0.82
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
4
Molar refractivity
101.2
TPSA
108.56
LogP / Solubility
WLOGP
1.35
MLOGP
1.21
XLogP3
0.8
Consensus LogP
1.12
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.26
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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