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

Introduction

CAS No. :	202475-65-8	MDL No. :	MFCD08147508
Formula :	C18H19N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CCHZXKUIBPNVKD-UHFFFAOYSA-N
M.W :	341.36	Pubchem ID :	7048595
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.22
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	95.05
TPSA :	74.73 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) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.21
Log Po/w (XLOGP3) :	3.3
Log Po/w (WLOGP) :	3.41
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	2.78
Consensus Log Po/w :	2.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.11
Solubility :	0.0263 mg/ml ; 0.0000771 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.54
Solubility :	0.00973 mg/ml ; 0.0000285 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.37
Solubility :	0.000144 mg/ml ; 0.000000423 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.8

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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