(-)-2-Amino-1-ethyl-7-(3-hydroxy-4-methoxy-3-methylbut-1-yn-1-yl)-N-methyl-4-oxo-1,4-dihydro-1,8-nap

Introduction

CAS No. :	1092539-44-0	MDL No. :	MFCD23098773
Formula :	C18H22N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PFMPOBVAYMTUOX-UHFFFAOYSA-N
M.W :	358.39	Pubchem ID :	67081200
Synonyms :		Chemical Name :	(-)-2-Amino-1-ethyl-7-(3-hydroxy-4-methoxy-3-methylbut-1-yn-1-yl)-N-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.39
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	98.92
TPSA :	119.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	1.07
Log Po/w (WLOGP) :	0.19
Log Po/w (MLOGP) :	0.14
Log Po/w (SILICOS-IT) :	1.44
Consensus Log Po/w :	1.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.69
Solubility :	0.73 mg/ml ; 0.00204 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.242 mg/ml ; 0.000675 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.66
Solubility :	0.078 mg/ml ; 0.000218 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.72

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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