3-Aminophthalic acid hydrochloride dihydrate

Introduction

CAS No. :	1852533-96-0	MDL No. :	MFCD04971193
Formula :	C8H12ClNO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GAGXHHKKTRKNAN-UHFFFAOYSA-N
M.W :	253.64	Pubchem ID :	71433094
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	5.0
Molar Refractivity :	57.83
TPSA :	119.08 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) :	-7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.64
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	-1.77
Log Po/w (SILICOS-IT) :	-0.09
Consensus Log Po/w :	0.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	2.77 mg/ml ; 0.0109 mol/l
Class :	Very soluble
Log S (Ali) :	-2.72
Solubility :	0.488 mg/ml ; 0.00192 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.79
Solubility :	41.6 mg/ml ; 0.164 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.49

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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