Isobutyl 4-hydroxybenzoate

Introduction

CAS No. :	4247-02-3	MDL No. :	MFCD00020167
Formula :	C11H14O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XPJVKCRENWUEJH-UHFFFAOYSA-N
M.W :	194.23	Pubchem ID :	20240
Synonyms :	Isobutyl 4-hydroxybenzoate	Chemical Name :	Isobutyl 4-hydroxybenzoate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
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) :	-5.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	3.43
Log Po/w (WLOGP) :	2.21
Log Po/w (MLOGP) :	2.23
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	2.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.107 mg/ml ; 0.000552 mol/l
Class :	Soluble
Log S (Ali) :	-4.09
Solubility :	0.0159 mg/ml ; 0.0000817 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.74
Solubility :	0.351 mg/ml ; 0.00181 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P272-P280-P302+P352+P333+P313+P363-P305+P351+P338+P337+P313-P501	UN#:	N/A
Hazard Statements:	H315-H317-H319	Packing Group:	N/A
GHS Pictogram:

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