1-(2-Chloro-4-nitrophenyl)-4-methylpiperazine

Introduction

CAS No. :	16154-62-4	MDL No. :	MFCD00030787
Formula :	C11H14ClN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UFFIYCVVTWWGGH-UHFFFAOYSA-N
M.W :	255.70	Pubchem ID :	2837294
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.53
TPSA :	52.3 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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	-0.07
Consensus Log Po/w :	1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.25 mg/ml ; 0.000978 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.23 mg/ml ; 0.000898 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.57
Solubility :	0.693 mg/ml ; 0.00271 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.32

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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