4-Methoxyphenyl 4-propylbenzoate

Introduction

CAS No. :	50649-61-1	MDL No. :	MFCD11053430
Formula :	C17H18O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BXCOVVDVVWZRDC-UHFFFAOYSA-N
M.W :	270.32	Pubchem ID :	19088120
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.91
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) :	-4.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.46
Log Po/w (XLOGP3) :	4.64
Log Po/w (WLOGP) :	3.87
Log Po/w (MLOGP) :	3.82
Log Po/w (SILICOS-IT) :	4.19
Consensus Log Po/w :	4.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.49
Solubility :	0.0088 mg/ml ; 0.0000326 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.11
Solubility :	0.00209 mg/ml ; 0.00000772 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.93
Solubility :	0.000319 mg/ml ; 0.00000118 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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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