2-(Chloromethyl)-4-methylquinazoline

Introduction

CAS No. :	109113-72-6	MDL No. :	MFCD09807547
Formula :	C10H9ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UHCUBOJGMLASBY-UHFFFAOYSA-N
M.W :	192.65	Pubchem ID :	241518
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.27
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) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	1.92
Log Po/w (SILICOS-IT) :	3.35
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.376 mg/ml ; 0.00195 mol/l
Class :	Soluble
Log S (Ali) :	-2.02
Solubility :	1.83 mg/ml ; 0.00949 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.74
Solubility :	0.00351 mg/ml ; 0.0000182 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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