Benzo-15-crown-5

Introduction

CAS No. :	14098-44-3	MDL No. :	MFCD00005945
Formula :	C14H20O5	Boiling Point :	No data available
Linear Structure Formula :	C6H4O5(CH2CH2)4	InChI Key :	FNEPSTUXZLEUCK-UHFFFAOYSA-N
M.W :	268.31	Pubchem ID :	84197
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.41
TPSA :	46.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	0.91
Log Po/w (WLOGP) :	1.51
Log Po/w (MLOGP) :	0.26
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	1.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.31
Solubility :	1.31 mg/ml ; 0.00489 mol/l
Class :	Soluble
Log S (Ali) :	-1.46
Solubility :	9.2 mg/ml ; 0.0343 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.33
Solubility :	0.127 mg/ml ; 0.000472 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.92

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

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