4-Methoxyphenyl 4-((6-(acryloyloxy)hexyl)oxy)benzoate

Introduction

CAS No. :	82200-53-1	MDL No. :	MFCD27979221
Formula :	C23H26O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JWXYMBDCGNXXRO-UHFFFAOYSA-N
M.W :	398.45	Pubchem ID :	14150346
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.3
Num. rotatable bonds :	14
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	110.09
TPSA :	71.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.6
Log Po/w (XLOGP3) :	5.18
Log Po/w (WLOGP) :	4.58
Log Po/w (MLOGP) :	3.61
Log Po/w (SILICOS-IT) :	5.24
Consensus Log Po/w :	4.64

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.96
Solubility :	0.00441 mg/ml ; 0.0000111 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.42
Solubility :	0.000152 mg/ml ; 0.000000381 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.96
Solubility :	0.0000438 mg/ml ; 0.00000011 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.08

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H317-H413	Packing Group:
GHS Pictogram:

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