4-Isopropoxy-N-(2-methylquinolin-8-yl)benzamide

Introduction

CAS No. :	892711-75-0	MDL No. :	MFCD07177494
Formula :	C20H20N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GVGVYDCVFBGALZ-UHFFFAOYSA-N
M.W :	320.39	Pubchem ID :	16016585
Synonyms :		Chemical Name :	4-Isopropoxy-N-(2-methylquinolin-8-yl)benzamide

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.2
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	97.03
TPSA :	51.22 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) :	-5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.63
Log Po/w (XLOGP3) :	4.2
Log Po/w (WLOGP) :	4.39
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	4.23
Consensus Log Po/w :	3.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.64
Solubility :	0.00741 mg/ml ; 0.0000231 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.99
Solubility :	0.00332 mg/ml ; 0.0000103 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.15
Solubility :	0.0000228 mg/ml ; 0.0000000713 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

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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