N-(3-Chlorophenyl)-6,7-dimethoxyquinazolin-4-amine

Introduction

CAS No. :	153436-53-4	MDL No. :
Formula :	C16H14ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	315.75	Pubchem ID :	-
Synonyms :		Chemical Name :	N-(3-Chlorophenyl)-6,7-dimethoxyquinazolin-4-amine

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.12
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	87.08
TPSA :	56.27 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.03
Log Po/w (XLOGP3) :	3.99
Log Po/w (WLOGP) :	4.04
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	3.32
Consensus Log Po/w :	3.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.59
Solubility :	0.0082 mg/ml ; 0.000026 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.87
Solubility :	0.00423 mg/ml ; 0.0000134 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.75
Solubility :	0.0000561 mg/ml ; 0.000000178 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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