(S)-2-(4-(((2-Amino-4-oxo-3,4-dihydropteridin-6-yl)methyl)amino)benzamido)pentanedioic acid

Introduction

CAS No. :	59-30-3	MDL No. :	MFCD00079305
Formula :	C19H19N7O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OVBPIULPVIDEAO-LBPRGKRZSA-N
M.W :	441.40	Pubchem ID :	135398658
Synonyms :	Vitamin B9;Vitamin M;Vitamin Be;Vitamin Bc;Vitamin B11;NSC 3073;Folate;Pteroylglutamic acid;Folacin	Chemical Name :	(S)-2-(4-(((2-Amino-4-oxo-3,4-dihydropteridin-6-yl)methyl)amino)benzamido)pentanedioic acid

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.21
Num. rotatable bonds :	10
Num. H-bond acceptors :	9.0
Num. H-bond donors :	6.0
Molar Refractivity :	111.92
TPSA :	213.28 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) :	-9.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.04
Log Po/w (XLOGP3) :	-1.08
Log Po/w (WLOGP) :	-0.38
Log Po/w (MLOGP) :	-0.62
Log Po/w (SILICOS-IT) :	0.24
Consensus Log Po/w :	-0.36

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-1.61
Solubility :	10.9 mg/ml ; 0.0248 mol/l
Class :	Very soluble
Log S (Ali) :	-2.91
Solubility :	0.544 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.6
Solubility :	0.0112 mg/ml ; 0.0000254 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.43

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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