N4-(Benzo[d][1,3]dioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine hydrochloride

Introduction

CAS No. :	2095432-75-8	MDL No. :	MFCD26142942
Formula :	C19H19ClN4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XZOFNDFDGVAIEH-UHFFFAOYSA-N
M.W :	386.83	Pubchem ID :	122705993
Synonyms :	Wnt Agonist 1;AMBMP;AMBMP hydrochloride;BML-284;BML-284 hydrochloride	Chemical Name :	N4-(Benzo[d][1,3]dioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine hydrochloride

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.16
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	105.19
TPSA :	91.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.91
Log Po/w (WLOGP) :	3.54
Log Po/w (MLOGP) :	2.03
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	2.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.86
Solubility :	0.00528 mg/ml ; 0.0000136 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.53
Solubility :	0.00114 mg/ml ; 0.00000295 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.62
Solubility :	0.0000917 mg/ml ; 0.000000237 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.02

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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