4-((6-(Acryloyloxy)hexyl)oxy)benzoic acid

Introduction

CAS No. :	83883-26-5	MDL No. :	MFCD01166387
Formula :	C16H20O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FLPSQLAEXYKMGQ-UHFFFAOYSA-N
M.W :	292.33	Pubchem ID :	3713565
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	11
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.16
TPSA :	72.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.09
Log Po/w (XLOGP3) :	4.23
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	2.52
Log Po/w (SILICOS-IT) :	3.38
Consensus Log Po/w :	3.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.8
Solubility :	0.046 mg/ml ; 0.000157 mol/l
Class :	Soluble
Log S (Ali) :	-5.47
Solubility :	0.00099 mg/ml ; 0.00000339 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.07
Solubility :	0.025 mg/ml ; 0.0000855 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.29

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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