3-(tert-Butoxy)-3-oxo-2-(quinolin-4-ylmethyl)propanoic acid

Introduction

CAS No. :	1799439-14-7	MDL No. :	MFCD28098467
Formula :	C17H19NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WEZRRVUTORVLBM-UHFFFAOYSA-N
M.W :	301.34	Pubchem ID :	91809595
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.35
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	83.45
TPSA :	76.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	1.98
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	2.59

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.0811 mg/ml ; 0.000269 mol/l
Class :	Soluble
Log S (Ali) :	-4.32
Solubility :	0.0143 mg/ml ; 0.0000476 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.42
Solubility :	0.0116 mg/ml ; 0.0000384 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.59

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

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