4-Chloroquinazoline

Introduction

CAS No. :	5190-68-1	MDL No. :	MFCD00228682
Formula :	C8H5ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GVRRXASZZAKBMN-UHFFFAOYSA-N
M.W :	164.59	Pubchem ID :	78864
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.55
TPSA :	25.78 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) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	2.59
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	1.86
Log Po/w (SILICOS-IT) :	2.62
Consensus Log Po/w :	2.27

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.16
Solubility :	0.113 mg/ml ; 0.000684 mol/l
Class :	Soluble
Log S (Ali) :	-2.78
Solubility :	0.273 mg/ml ; 0.00166 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.94
Solubility :	0.0191 mg/ml ; 0.000116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.28

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P310+P330-P302+P352-P304+P340+P312-P305+P351+P338+P310-P332+P313-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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