4-Methylbenzoic acid

Introduction

CAS No. :	99-94-5	MDL No. :	MFCD00002565
Formula :	C8H8O2	Boiling Point :	-
Linear Structure Formula :	CH3C6H4C(O)OH	InChI Key :	LPNBBFKOUUSUDB-UHFFFAOYSA-N
M.W :	136.15	Pubchem ID :	7470
Synonyms :	4-Methylbenzoic acid	Chemical Name :	4-Methylbenzoic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.37
TPSA :	37.3 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) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	2.27
Log Po/w (WLOGP) :	1.69
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	1.81

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.438 mg/ml ; 0.00322 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.278 mg/ml ; 0.00204 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.13
Solubility :	1.02 mg/ml ; 0.00746 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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