4-Chloro-6,7-dimethoxyquinazolin-2-amine

Introduction

CAS No. :	221698-39-1	MDL No. :	MFCD08458444
Formula :	C10H10ClN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CIRYMDFNFDJALS-UHFFFAOYSA-N
M.W :	239.66	Pubchem ID :	10728712
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.94
TPSA :	70.26 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) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	1.1
Log Po/w (SILICOS-IT) :	1.81
Consensus Log Po/w :	1.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.255 mg/ml ; 0.00106 mol/l
Class :	Soluble
Log S (Ali) :	-3.2
Solubility :	0.153 mg/ml ; 0.000638 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.85
Solubility :	0.034 mg/ml ; 0.000142 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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