380626-88-0 2-(4-(Trifluoromethyl)phenyl)pyrazine

Introduction

CAS No. :	380626-88-0	MDL No. :	MFCD00835027
Formula :	C11H7F3N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QLIZFCCVOYTJQJ-UHFFFAOYSA-N
M.W :	224.18	Pubchem ID :	5045814
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.09
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.47
TPSA :	25.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	2.95
Log Po/w (WLOGP) :	4.31
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	3.43
Consensus Log Po/w :	2.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.0691 mg/ml ; 0.000308 mol/l
Class :	Soluble
Log S (Ali) :	-3.15
Solubility :	0.157 mg/ml ; 0.000702 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.06
Solubility :	0.00194 mg/ml ; 0.00000865 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

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

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