426829-61-0 N-Benzyl-6-chloropyrazin-2-amine

Introduction

CAS No. :	426829-61-0	MDL No. :	MFCD09864951
Formula :	C11H10ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HPWNUTJQNSNNAA-UHFFFAOYSA-N
M.W :	219.67	Pubchem ID :	11708350
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.09
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.83
TPSA :	37.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	2.56
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	2.63
Consensus Log Po/w :	2.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.21
Solubility :	0.136 mg/ml ; 0.000618 mol/l
Class :	Soluble
Log S (Ali) :	-3.0
Solubility :	0.219 mg/ml ; 0.000996 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.25
Solubility :	0.00124 mg/ml ; 0.00000564 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

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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