1588440-89-4 4-(Aminomethyl)-7-methoxy-3,4-dihydroquinolin-2(1H)-one hydrochloride

Introduction

CAS No. :	1588440-89-4	MDL No. :	MFCD27920873
Formula :	C11H15ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ARGQJDKNZOLEHT-UHFFFAOYSA-N
M.W :	242.70	Pubchem ID :	73554424
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.51
TPSA :	64.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.69
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	1.25
Consensus Log Po/w :	0.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.92
Solubility :	2.88 mg/ml ; 0.0119 mol/l
Class :	Very soluble
Log S (Ali) :	-1.62
Solubility :	5.84 mg/ml ; 0.0241 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.12
Solubility :	0.185 mg/ml ; 0.000764 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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