N-Benzyl-2-chloro-8-methoxyquinazolin-4-amine

Introduction

CAS No. :	124309-70-2	MDL No. :	MFCD30721684
Formula :	C16H14ClN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JHXDBDOUVDSSGK-UHFFFAOYSA-N
M.W :	299.75	Pubchem ID :	19988721
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.12
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	84.83
TPSA :	47.04 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) :	-5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.15
Log Po/w (XLOGP3) :	4.28
Log Po/w (WLOGP) :	3.56
Log Po/w (MLOGP) :	3.0
Log Po/w (SILICOS-IT) :	3.66
Consensus Log Po/w :	3.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.69
Solubility :	0.00605 mg/ml ; 0.0000202 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.98
Solubility :	0.00314 mg/ml ; 0.0000105 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.04
Solubility :	0.0000277 mg/ml ; 0.0000000923 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

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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