N2-(3-Chloro-4-methylphenyl)quinazoline-2,4-diamine

Introduction

CAS No. :	1001625-82-6	MDL No. :	MFCD05840188
Formula :	C15H13ClN4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LFMFPKKYRXFHHZ-UHFFFAOYSA-N
M.W :	284.74	Pubchem ID :	2227970
Synonyms :		Chemical Name :	N2-(3-Chloro-4-methylphenyl)quinazoline-2,4-diamine

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.07
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	83.46
TPSA :	63.83 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) :	-5.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	4.22
Log Po/w (WLOGP) :	3.93
Log Po/w (MLOGP) :	3.16
Log Po/w (SILICOS-IT) :	3.04
Consensus Log Po/w :	3.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.72
Solubility :	0.00538 mg/ml ; 0.0000189 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.27
Solubility :	0.00153 mg/ml ; 0.00000536 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.54
Solubility :	0.0000827 mg/ml ; 0.00000029 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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