(2S)-2-(4-(((2-Amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl)amino)benzamido)pentanedioic ac

Introduction

CAS No. :	135-16-0	MDL No. :	MFCD00135583
Formula :	C19H23N7O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MSTNYGQPCMXVAQ-KIYNQFGBSA-N
M.W :	445.43	Pubchem ID :	135444742
Synonyms :	L-Tetrahydrofolic acid;L-5,6,7,8-Tetrahydrofolic acid;folate-H4;th-folate;Tetrahydropteroylglutamic acid;5,6,7,8-tetrahydrofolic acid	Chemical Name :	(2S)-2-(4-(((2-Amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl)amino)benzamido)pentanedioic acid

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.32
Num. rotatable bonds :	10
Num. H-bond acceptors :	7.0
Num. H-bond donors :	8.0
Molar Refractivity :	121.03
TPSA :	211.56 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) :	-9.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.27
Log Po/w (XLOGP3) :	-0.63
Log Po/w (WLOGP) :	-1.61
Log Po/w (MLOGP) :	-0.85
Log Po/w (SILICOS-IT) :	-0.61
Consensus Log Po/w :	-0.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	6.71 mg/ml ; 0.0151 mol/l
Class :	Very soluble
Log S (Ali) :	-3.34
Solubility :	0.204 mg/ml ; 0.000457 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.08
Solubility :	0.0366 mg/ml ; 0.0000822 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.03

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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