N4-(4-Phenoxyphenethyl)quinazoline-4,6-diamine

Introduction

CAS No. :	545380-34-5	MDL No. :	MFCD06411436
Formula :	C22H20N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IBAKVEUZKHOWNG-UHFFFAOYSA-N
M.W :	356.42	Pubchem ID :	509554
Synonyms :	EVP4593;CAY10470	Chemical Name :	N4-(4-Phenoxyphenethyl)quinazoline-4,6-diamine

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.09
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	109.06
TPSA :	73.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.28
Log Po/w (XLOGP3) :	4.66
Log Po/w (WLOGP) :	4.48
Log Po/w (MLOGP) :	3.35
Log Po/w (SILICOS-IT) :	3.74
Consensus Log Po/w :	3.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.19
Solubility :	0.00229 mg/ml ; 0.00000642 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.92
Solubility :	0.000427 mg/ml ; 0.0000012 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.56
Solubility :	0.000000979 mg/ml ; 0.0000000028 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.43

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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