N4-(3-Bromophenyl)-N6-methylpyrido[3,4-d]pyrimidine-4,6-diamine

Introduction

CAS No. :	171179-06-9	MDL No. :	MFCD00942160
Formula :	C14H12BrN5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KFHMLBXBRCITHF-UHFFFAOYSA-N
M.W :	330.18	Pubchem ID :	4707
Synonyms :		Chemical Name :	N4-(3-Bromophenyl)-N6-methylpyrido[3,4-d]pyrimidine-4,6-diamine

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	83.88
TPSA :	62.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	3.35
Log Po/w (WLOGP) :	3.38
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	2.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.39
Solubility :	0.0134 mg/ml ; 0.0000406 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.34
Solubility :	0.0149 mg/ml ; 0.0000452 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.79
Solubility :	0.0000537 mg/ml ; 0.000000163 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.59

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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