127116-19-2|2-(4-(6-Chloro-2-methylpyrimidin-4-yl)piperazin-1-yl)ethanol

Introduction

CAS No. :	127116-19-2	MDL No. :	MFCD17084928
Formula :	C11H17ClN4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NIIXBFHSTHMFFD-UHFFFAOYSA-N
M.W :	256.73	Pubchem ID :	14479558
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.64
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.24
TPSA :	52.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	1.15
Log Po/w (WLOGP) :	-0.21
Log Po/w (MLOGP) :	0.53
Log Po/w (SILICOS-IT) :	1.27
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.22
Solubility :	1.55 mg/ml ; 0.00603 mol/l
Class :	Soluble
Log S (Ali) :	-1.85
Solubility :	3.65 mg/ml ; 0.0142 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.68
Solubility :	0.541 mg/ml ; 0.00211 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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