4-(((2-Amino-4-oxo-3,4-dihydropteridin-6-yl)methyl)amino)benzoic acid

Introduction

CAS No. :	119-24-4	MDL No. :	MFCD00075823
Formula :	C14H12N6O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JOAQINSXLLMRCV-UHFFFAOYSA-N
M.W :	312.28	Pubchem ID :	135398749
Synonyms :		Chemical Name :	4-(((2-Amino-4-oxo-3,4-dihydropteridin-6-yl)methyl)amino)benzoic acid

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.07
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	83.11
TPSA :	146.88 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.52
Log Po/w (XLOGP3) :	0.03
Log Po/w (WLOGP) :	0.27
Log Po/w (MLOGP) :	-1.39
Log Po/w (SILICOS-IT) :	0.75
Consensus Log Po/w :	0.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	2.81 mg/ml ; 0.009 mol/l
Class :	Soluble
Log S (Ali) :	-2.67
Solubility :	0.673 mg/ml ; 0.00215 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.46
Solubility :	0.0108 mg/ml ; 0.0000344 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.48

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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