4-((6-((3-Chloropropanoyl)oxy)hexyl)oxy)benzoic acid

Introduction

CAS No. :	182922-18-5	MDL No. :	MFCD27920914
Formula :	C16H21ClO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YZNWEIUTUQFLLH-UHFFFAOYSA-N
M.W :	328.79	Pubchem ID :	12010675
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	12
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	84.43
TPSA :	72.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.01
Log Po/w (XLOGP3) :	3.26
Log Po/w (WLOGP) :	3.5
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	3.92
Consensus Log Po/w :	3.31

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.34
Solubility :	0.15 mg/ml ; 0.000455 mol/l
Class :	Soluble
Log S (Ali) :	-4.46
Solubility :	0.0113 mg/ml ; 0.0000344 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.03
Solubility :	0.00308 mg/ml ; 0.00000935 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

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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