4-Aminophthalic acid

Introduction

CAS No. :	5434-21-9	MDL No. :	MFCD00013985
Formula :	C8H7NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OXSANYRLJHSQEP-UHFFFAOYSA-N
M.W :	181.15	Pubchem ID :	72912
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	44.76
TPSA :	100.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.31
Log Po/w (XLOGP3) :	0.34
Log Po/w (WLOGP) :	0.67
Log Po/w (MLOGP) :	-0.47
Log Po/w (SILICOS-IT) :	-0.09
Consensus Log Po/w :	0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.39
Solubility :	7.43 mg/ml ; 0.041 mol/l
Class :	Very soluble
Log S (Ali) :	-2.02
Solubility :	1.74 mg/ml ; 0.00962 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.79
Solubility :	29.7 mg/ml ; 0.164 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.26

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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