2-Heptylquinolin-4(1H)-one

Introduction

CAS No. :	40522-46-1	MDL No. :	MFCD16619170
Formula :	C16H21NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UYRHHBXYXSYGHA-UHFFFAOYSA-N
M.W :	243.34	Pubchem ID :	164974
Synonyms :		Chemical Name :	2-Heptylquinolin-4(1H)-one

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.44
Num. rotatable bonds :	6
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	78.38
TPSA :	32.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.13
Log Po/w (XLOGP3) :	4.89
Log Po/w (WLOGP) :	4.04
Log Po/w (MLOGP) :	2.75
Log Po/w (SILICOS-IT) :	5.2
Consensus Log Po/w :	4.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.44
Solubility :	0.00874 mg/ml ; 0.0000359 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.32
Solubility :	0.00118 mg/ml ; 0.00000483 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.43
Solubility :	0.0000904 mg/ml ; 0.000000372 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.33

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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