Benzo-18-crown 6-Ether

Introduction

CAS No. :	14098-24-9	MDL No. :	MFCD00062741
Formula :	C16H24O6	Boiling Point :	-
Linear Structure Formula :	C6H4(O6)(CH2CH2)5	InChI Key :	DSFHXKRFDFROER-UHFFFAOYSA-N
M.W :	312.36	Pubchem ID :	585779
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	0
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.11
TPSA :	55.38 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) :	-7.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	0.58
Log Po/w (WLOGP) :	1.52
Log Po/w (MLOGP) :	-0.05
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	1.42 mg/ml ; 0.00453 mol/l
Class :	Soluble
Log S (Ali) :	-1.32
Solubility :	15.1 mg/ml ; 0.0483 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.61
Solubility :	0.0774 mg/ml ; 0.000248 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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