5-(3,4,5-Trimethoxybenzyl)pyrimidine-2,4-diamine

Introduction

CAS No. :	738-70-5	MDL No. :	MFCD00036761
Formula :	C14H18N4O3	Boiling Point :	-
Linear Structure Formula :	(CH3O)3C6H2CH2C4N2H(NH2)2	InChI Key :	IEDVJHCEMCRBQM-UHFFFAOYSA-N
M.W :	290.32	Pubchem ID :	5578
Synonyms :	NIH 204;BW 56-72;NSC-106568	Chemical Name :	5-(3,4,5-Trimethoxybenzyl)pyrimidine-2,4-diamine

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	79.77
TPSA :	105.51 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	0.91
Log Po/w (WLOGP) :	1.27
Log Po/w (MLOGP) :	0.41
Log Po/w (SILICOS-IT) :	1.41
Consensus Log Po/w :	1.24

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.31
Solubility :	1.43 mg/ml ; 0.00494 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.564 mg/ml ; 0.00194 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.23
Solubility :	0.017 mg/ml ; 0.0000585 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.58

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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