6-(Bromomethyl)-4-chloroquinazoline

Introduction

CAS No. :	153436-68-1	MDL No. :	MFCD09701986
Formula :	C9H6BrClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FUWFVMHHNPEPHD-UHFFFAOYSA-N
M.W :	257.51	Pubchem ID :	21941937
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.38
TPSA :	25.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	3.06
Log Po/w (WLOGP) :	3.03
Log Po/w (MLOGP) :	2.6
Log Po/w (SILICOS-IT) :	3.55
Consensus Log Po/w :	2.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.87
Solubility :	0.0349 mg/ml ; 0.000136 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.139 mg/ml ; 0.00054 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.21
Solubility :	0.00161 mg/ml ; 0.00000624 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.69

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331-H341	Packing Group:	Ⅲ
GHS Pictogram:

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