N-(3-(Dimethylamino)propyl)-4-(8-hydroxyquinolin-6-yl)benzamide

Introduction

CAS No. :	1222800-79-4	MDL No. :	MFCD28053518
Formula :	C21H23N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QDBVSOZTVKXUES-UHFFFAOYSA-N
M.W :	349.43	Pubchem ID :	44143209
Synonyms :	CID-44143209	Chemical Name :	N-(3-(Dimethylamino)propyl)-4-(8-hydroxyquinolin-6-yl)benzamide

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.24
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	104.32
TPSA :	65.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.12
Log Po/w (XLOGP3) :	3.13
Log Po/w (WLOGP) :	3.29
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	3.42
Consensus Log Po/w :	3.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.97
Solubility :	0.0373 mg/ml ; 0.000107 mol/l
Class :	Soluble
Log S (Ali) :	-4.17
Solubility :	0.0234 mg/ml ; 0.000067 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.93
Solubility :	0.0000411 mg/ml ; 0.000000118 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.38

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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