4-(((2,4-Diaminopteridin-6-yl)methyl)(methyl)amino)benzoic acid

Introduction

CAS No. :	19741-14-1	MDL No. :	MFCD00075774
Formula :	C15H15N7O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LWCXZSDKANNOAR-UHFFFAOYSA-N
M.W :	325.33	Pubchem ID :	72441
Synonyms :	DAMPA	Chemical Name :	4-(((2,4-Diaminopteridin-6-yl)methyl)(methyl)amino)benzoic acid

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.13
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	89.59
TPSA :	144.14 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	-1.08
Log Po/w (WLOGP) :	0.78
Log Po/w (MLOGP) :	0.31
Log Po/w (SILICOS-IT) :	-0.19
Consensus Log Po/w :	0.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.41
Solubility :	12.8 mg/ml ; 0.0393 mol/l
Class :	Very soluble
Log S (Ali) :	-1.46
Solubility :	11.3 mg/ml ; 0.0349 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.86
Solubility :	0.0448 mg/ml ; 0.000138 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.61

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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