2-Chloro-7-methoxyquinazolin-4-amine

Introduction

CAS No. :	1107694-98-3	MDL No. :	MFCD11858269
Formula :	C9H8ClN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MALGGQRSJPPTOB-UHFFFAOYSA-N
M.W :	209.63	Pubchem ID :	20320501
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.44
TPSA :	61.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	2.13
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	1.81
Consensus Log Po/w :	1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.94
Solubility :	0.238 mg/ml ; 0.00114 mol/l
Class :	Soluble
Log S (Ali) :	-3.04
Solubility :	0.19 mg/ml ; 0.000905 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.72
Solubility :	0.0399 mg/ml ; 0.000191 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

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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