1-(6,8-Difluoro-2-methylquinolin-4-yl)-3-(4-(dimethylamino)phenyl)urea

Introduction

CAS No. :	288150-92-5	MDL No. :	MFCD06411575
Formula :	C19H18F2N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JTARFZSNUAGHRB-UHFFFAOYSA-N
M.W :	356.37	Pubchem ID :	4331799
Synonyms :		Chemical Name :	1-(6,8-Difluoro-2-methylquinolin-4-yl)-3-(4-(dimethylamino)phenyl)urea

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.16
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	99.55
TPSA :	57.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.01
Log Po/w (XLOGP3) :	3.48
Log Po/w (WLOGP) :	4.99
Log Po/w (MLOGP) :	3.46
Log Po/w (SILICOS-IT) :	3.31
Consensus Log Po/w :	3.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.37
Solubility :	0.0153 mg/ml ; 0.0000429 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.36
Solubility :	0.0154 mg/ml ; 0.0000432 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.28
Solubility :	0.0000186 mg/ml ; 0.0000000521 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

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

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