7-(Benzyloxy)-4-chloroquinoline

Introduction

CAS No. :	178984-56-0	MDL No. :	MFCD06659039
Formula :	C16H12ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TXHLONYFVBSHDY-UHFFFAOYSA-N
M.W :	269.73	Pubchem ID :	22030657
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
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 :	77.73
TPSA :	22.12 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) :	-4.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.96
Log Po/w (XLOGP3) :	4.41
Log Po/w (WLOGP) :	4.32
Log Po/w (MLOGP) :	3.38
Log Po/w (SILICOS-IT) :	4.52
Consensus Log Po/w :	3.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.72
Solubility :	0.00519 mg/ml ; 0.0000192 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.59
Solubility :	0.0069 mg/ml ; 0.0000256 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.98
Solubility :	0.0000283 mg/ml ; 0.000000105 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

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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