4-Chloroquinazoline-7-carbonitrile

Introduction

CAS No. :	1260759-38-3	MDL No. :	MFCD15527393
Formula :	C9H4ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HPPKVEMLKHNBPV-UHFFFAOYSA-N
M.W :	189.60	Pubchem ID :	71721372
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.26
TPSA :	49.57 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) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	2.22
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	2.52
Consensus Log Po/w :	1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.98
Solubility :	0.197 mg/ml ; 0.00104 mol/l
Class :	Soluble
Log S (Ali) :	-2.9
Solubility :	0.241 mg/ml ; 0.00127 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.03
Solubility :	0.0176 mg/ml ; 0.0000929 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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