55112-42-0 4-Methyl-1-piperazinecarbonyl Chloride Hydrochloride

Introduction

CAS No. :	55112-42-0	MDL No. :	MFCD01074875
Formula :	C6H12Cl2N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WICNYNXYKZNNSN-UHFFFAOYSA-N
M.W :	199.08	Pubchem ID :	3016934
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.81
TPSA :	23.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.4
Log Po/w (WLOGP) :	0.63
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	0.4
Consensus Log Po/w :	0.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.89
Solubility :	2.56 mg/ml ; 0.0129 mol/l
Class :	Very soluble
Log S (Ali) :	-1.5
Solubility :	6.32 mg/ml ; 0.0317 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.6
Solubility :	49.5 mg/ml ; 0.249 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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