tert-Butyl 4,4-dimethyl-4,5-dihydroimidazo[1,5-a]quinoxaline-3-carboxylate

Introduction

CAS No. :	152273-12-6	MDL No. :	MFCD10566712
Formula :	C17H21N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NXBSEJKZKXIYMD-UHFFFAOYSA-N
M.W :	299.37	Pubchem ID :	197626
Synonyms :		Chemical Name :	tert-Butyl 4,4-dimethyl-4,5-dihydroimidazo[1,5-a]quinoxaline-3-carboxylate

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.41
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	89.09
TPSA :	56.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.25
Log Po/w (XLOGP3) :	3.02
Log Po/w (WLOGP) :	2.81
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	2.43
Consensus Log Po/w :	2.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.77
Solubility :	0.0508 mg/ml ; 0.00017 mol/l
Class :	Soluble
Log S (Ali) :	-3.86
Solubility :	0.0409 mg/ml ; 0.000137 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.9
Solubility :	0.00374 mg/ml ; 0.0000125 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.35

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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