4-Ethoxyphenyl 4-propylbenzoate

Introduction

CAS No. :	53132-08-4	MDL No. :	MFCD11053416
Formula :	C18H20O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SVCUFJZAUTZZTN-UHFFFAOYSA-N
M.W :	284.35	Pubchem ID :	20472983
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.28
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	83.72
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.71
Log Po/w (XLOGP3) :	5.01
Log Po/w (WLOGP) :	4.26
Log Po/w (MLOGP) :	4.06
Log Po/w (SILICOS-IT) :	4.58
Consensus Log Po/w :	4.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.72
Solubility :	0.00542 mg/ml ; 0.000019 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.5
Solubility :	0.000907 mg/ml ; 0.00000319 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.33
Solubility :	0.000134 mg/ml ; 0.00000047 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

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

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