4-Aminobenzoic acid

Introduction

CAS No. :	150-13-0	MDL No. :	MFCD00007894
Formula :	C7H7NO2	Boiling Point :	-
Linear Structure Formula :	C6H4(NH2)(COOH)	InChI Key :	ALYNCZNDIQEVRV-UHFFFAOYSA-N
M.W :	137.14	Pubchem ID :	978
Synonyms :	PABA;Vitamin Bx;Aminobenzoic acid;para-Aminobenzoic acid;p-Aminobenzoic acid;Vitamin H1

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	37.81
TPSA :	63.32 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) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.82
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	0.98
Log Po/w (MLOGP) :	-0.12
Log Po/w (SILICOS-IT) :	0.5
Consensus Log Po/w :	0.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.59
Solubility :	3.52 mg/ml ; 0.0256 mol/l
Class :	Very soluble
Log S (Ali) :	-1.74
Solubility :	2.48 mg/ml ; 0.0181 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.38
Solubility :	5.69 mg/ml ; 0.0415 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 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:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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