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CAS 1392424-79-1 IMidodicarbonic acid, 2-(7-broMo-1H-iMidazo[4,5-c]pyridin-4-yl)-, 1,3-bis(1,1-diMethylethyl) ester molecular structure lightbox
CAS RN: 1392424-79-1

IMidodicarbonic acid, 2-(7-broMo-1H-iMidazo[4,5-c]pyridin-4-yl)-, 1,3-bis(1,1-diMethylethyl) ester

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  • Product code: starshine_CAS1392424-79-1
  • Purity/Analytical Methods: >99.0%
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1392424-79-1 / tert-butyl N-(7-bromo-3H-imidazo[4,5-c]pyridin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

Standard CAS: 1392424-79-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1392424-79-1
Multi CAS
No
Molecular Formula
C16H21BrN4O4
Molecular Weight
413.270000
Exact Mass
412.074620
SMILES
CC(C)(C)OC(=O)N(C1=NC=C(C2=C1NC=N2)Br)C(=O)OC(C)(C)C
InChI
InChI=1S/C16H21BrN4O4/c1-15(2,3)24-13(22)21(14(23)25-16(4,5)6)12-11-10(19-8-20-11)9(17)7-18-12/h7-8H,1-6H3,(H,19,20)
InChIKey
KZJAAIDRIDGXKO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
1
Molar refractivity
96.54
TPSA
97.41

LogP / Solubility

WLOGP
4.4
MLOGP
3.89
XLogP3
3.4
Consensus LogP
3.9
Log S (ESOL)
-5.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.12
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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