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

Introduction

CAS No. :	134-35-0	MDL No. :	MFCD00900533
Formula :	C20H25N7O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	459.46	Pubchem ID :	-
Synonyms :	5-Methyl THF	Chemical Name :	(2S)-2-(4-(((2-Amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl)amino)benzamido)pentanedioic acid

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.35
Num. rotatable bonds :	10
Num. H-bond acceptors :	7.0
Num. H-bond donors :	7.0
Molar Refractivity :	125.93
TPSA :	202.77 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) :	-9.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.9
Log Po/w (XLOGP3) :	-0.49
Log Po/w (WLOGP) :	-1.39
Log Po/w (MLOGP) :	-0.62
Log Po/w (SILICOS-IT) :	-0.66
Consensus Log Po/w :	-0.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.99
Solubility :	4.71 mg/ml ; 0.0103 mol/l
Class :	Very soluble
Log S (Ali) :	-3.3
Solubility :	0.23 mg/ml ; 0.0005 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.74
Solubility :	0.0832 mg/ml ; 0.000181 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.14

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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