7-(Benzyloxy)quinoline

Introduction

CAS No. :	131802-60-3	MDL No. :	MFCD00870296
Formula :	C16H13NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SIDLHXXVIBTSJZ-UHFFFAOYSA-N
M.W :	235.28	Pubchem ID :	3035604
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.06
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.72
TPSA :	22.12 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 :	Yes
Log Kp (skin permeation) :	-4.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.78
Log Po/w (XLOGP3) :	3.86
Log Po/w (WLOGP) :	3.66
Log Po/w (MLOGP) :	2.87
Log Po/w (SILICOS-IT) :	3.91
Consensus Log Po/w :	3.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.19
Solubility :	0.0152 mg/ml ; 0.0000645 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.02
Solubility :	0.0224 mg/ml ; 0.0000952 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.37
Solubility :	0.000101 mg/ml ; 0.000000428 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.67

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

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