1799412-29-5 tert-Butyl (3-acetylpyrazin-2-yl)carbamate

Introduction

CAS No. :	1799412-29-5	MDL No. :	MFCD28963469
Formula :	C11H15N3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LTUDTDAIPWTWCO-UHFFFAOYSA-N
M.W :	237.26	Pubchem ID :	91809524
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.47
TPSA :	81.18 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	1.25
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	-0.19
Log Po/w (SILICOS-IT) :	1.05
Consensus Log Po/w :	1.23

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.03
Solubility :	2.22 mg/ml ; 0.00934 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.664 mg/ml ; 0.0028 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.95
Solubility :	0.268 mg/ml ; 0.00113 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.76

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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