2-Chloro-4-phenylquinazoline

Introduction

CAS No. :	29874-83-7	MDL No. :	MFCD01152724
Formula :	C14H9ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SFKMVPQJJGJCMI-UHFFFAOYSA-N
M.W :	240.69	Pubchem ID :	3123582
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.98
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) :	-4.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.78
Log Po/w (XLOGP3) :	4.26
Log Po/w (WLOGP) :	3.95
Log Po/w (MLOGP) :	3.02
Log Po/w (SILICOS-IT) :	4.11
Consensus Log Po/w :	3.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.65
Solubility :	0.00543 mg/ml ; 0.0000226 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.51
Solubility :	0.00738 mg/ml ; 0.0000307 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.47
Solubility :	0.0000821 mg/ml ; 0.000000341 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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