6-(4-Amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)pyrazin-2-amine hydrochloride

Introduction

CAS No. :	1801747-11-4	MDL No. :	MFCD30343849
Formula :	C16H20Cl3N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KHQHYRFUYAXWOQ-UHFFFAOYSA-N
M.W :	388.72	Pubchem ID :	121241170
Synonyms :		Chemical Name :	6-(4-Amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)pyrazin-2-amine hydrochloride

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	105.86
TPSA :	81.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.41
Log Po/w (WLOGP) :	3.78
Log Po/w (MLOGP) :	2.56
Log Po/w (SILICOS-IT) :	2.83
Consensus Log Po/w :	2.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.64
Solubility :	0.00898 mg/ml ; 0.0000231 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.79
Solubility :	0.00628 mg/ml ; 0.0000161 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.74
Solubility :	0.000702 mg/ml ; 0.00000181 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.56

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

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