tert-Butyl (4-(1,8-naphthyridin-2-yl)butyl)carbamate

Introduction

CAS No. :	380382-82-1	MDL No. :	MFCD31556074
Formula :	C17H23N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GPFIWUBNCKAAQP-UHFFFAOYSA-N
M.W :	301.39	Pubchem ID :	68557040
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.47
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	87.47
TPSA :	64.11 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.05
Log Po/w (XLOGP3) :	3.17
Log Po/w (WLOGP) :	3.48
Log Po/w (MLOGP) :	2.33
Log Po/w (SILICOS-IT) :	3.27
Consensus Log Po/w :	3.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.0923 mg/ml ; 0.000306 mol/l
Class :	Soluble
Log S (Ali) :	-4.19
Solubility :	0.0196 mg/ml ; 0.000065 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.89
Solubility :	0.000391 mg/ml ; 0.0000013 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

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

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