tert-Butyl 3,4-dihydroquinoxaline-1(2H)-carboxylate

Introduction

CAS No. :	887590-25-2	MDL No. :	MFCD06656598
Formula :	C13H18N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DXXFPGTUHSMYSG-UHFFFAOYSA-N
M.W :	234.29	Pubchem ID :	16740533
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.65
TPSA :	41.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	2.43
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	1.49
Consensus Log Po/w :	2.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.304 mg/ml ; 0.0013 mol/l
Class :	Soluble
Log S (Ali) :	-2.95
Solubility :	0.265 mg/ml ; 0.00113 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.24
Solubility :	0.134 mg/ml ; 0.000571 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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