3-Amino-4-(methylamino)benzoic acid

Introduction

CAS No. :	66315-15-9	MDL No. :	MFCD06208249
Formula :	C8H10N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QZZIBMYRWBVKLM-UHFFFAOYSA-N
M.W :	166.18	Pubchem ID :	11521144
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	47.11
TPSA :	75.35 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) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.77
Log Po/w (XLOGP3) :	0.8
Log Po/w (WLOGP) :	0.83
Log Po/w (MLOGP) :	-0.37
Log Po/w (SILICOS-IT) :	0.18
Consensus Log Po/w :	0.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.61
Solubility :	4.06 mg/ml ; 0.0244 mol/l
Class :	Very soluble
Log S (Ali) :	-1.96
Solubility :	1.81 mg/ml ; 0.0109 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.84
Solubility :	2.39 mg/ml ; 0.0144 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.23

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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