Butyl 4-hydroxybenzoate

Introduction

CAS No. :	94-26-8	MDL No. :	MFCD00016478
Formula :	C11H14O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QFOHBWFCKVYLES-UHFFFAOYSA-N
M.W :	194.23	Pubchem ID :	7184
Synonyms :	Butyl parahydroxybenzoate;Butyl 4-hydroxybenzoate;AC40357;Tegosept B;NSC 13164;NSC 8475;p-Hydroxybenzoic Acid butyl ester;Butyl p-hydroxybenzoate;Butoben	Chemical Name :	Butyl 4-hydroxybenzoate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.17
TPSA :	46.53 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) :	-4.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	3.57
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	2.23
Log Po/w (SILICOS-IT) :	2.28
Consensus Log Po/w :	2.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.102 mg/ml ; 0.000524 mol/l
Class :	Soluble
Log S (Ali) :	-4.23
Solubility :	0.0114 mg/ml ; 0.0000585 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.12
Solubility :	0.149 mg/ml ; 0.000766 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.58

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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