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

Introduction

CAS No. :	23256-42-0	MDL No. :	MFCD00171722
Formula :	C17H24N4O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IIZVTUWSIKTFKO-UHFFFAOYSA-N
M.W :	380.40	Pubchem ID :	3084396
Synonyms :		Chemical Name :	5-(3,4,5-Trimethoxybenzyl)pyrimidine-2,4-diamine 2-hydroxypropanoate

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.35
Num. rotatable bonds :	6
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	99.24
TPSA :	163.04 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) :	-8.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	0.45
Log Po/w (WLOGP) :	0.73
Log Po/w (MLOGP) :	-0.45
Log Po/w (SILICOS-IT) :	1.41
Consensus Log Po/w :	0.96

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	1.46 mg/ml ; 0.00385 mol/l
Class :	Soluble
Log S (Ali) :	-3.44
Solubility :	0.137 mg/ml ; 0.000361 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.23
Solubility :	0.0222 mg/ml ; 0.0000585 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.46

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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