Methyl 4-hydroxybenzoate

Introduction

CAS No. :	99-76-3	MDL No. :	MFCD00002352
Formula :	C8H8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LXCFILQKKLGQFO-UHFFFAOYSA-N
M.W :	152.15	Pubchem ID :	7456
Synonyms :	Methyl 4-hydroxybenzoate;Methyl p-hydroxybenzoate;Septos;Maseptol;Methyl parahydroxybenzoate;Nipagin	Chemical Name :	Methyl 4-hydroxybenzoate

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.74
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	1.32
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	0.781 mg/ml ; 0.00513 mol/l
Class :	Soluble
Log S (Ali) :	-2.56
Solubility :	0.417 mg/ml ; 0.00274 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.88
Solubility :	2.0 mg/ml ; 0.0132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P261-P273-P272-P264-P280-P302+P352-P312-P362+P364-P333+P313	UN#:	N/A
Hazard Statements:	H303-H315-H317-H412	Packing Group:	N/A
GHS Pictogram:

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