8-(Piperazin-1-yl)quinazoline

Introduction

CAS No. :	221377-26-0	MDL No. :	MFCD24556635
Formula :	C12H14N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WUOMFIBXTAXXRP-UHFFFAOYSA-N
M.W :	214.26	Pubchem ID :	21196265
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.9
TPSA :	41.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	0.28
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	1.57
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.35 mg/ml ; 0.00629 mol/l
Class :	Soluble
Log S (Ali) :	-1.46
Solubility :	7.41 mg/ml ; 0.0346 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.83
Solubility :	0.0315 mg/ml ; 0.000147 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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

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