Glutaminase C-IN-1

Introduction

CAS No. :	311795-38-7	MDL No. :	MFCD00606231
Formula :	C27H27BrN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NVFRRJQWRZFDLM-UHFFFAOYSA-N
M.W :	475.42	Pubchem ID :	3099980
Synonyms :	Compound 968;Glutaminase Inhibitor Compound 968;GLS inhibitor 968;Glutaminase inhibitor-968;GLS-IN-968

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.3
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	137.23
TPSA :	32.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.06
Log Po/w (XLOGP3) :	6.23
Log Po/w (WLOGP) :	6.08
Log Po/w (MLOGP) :	4.82
Log Po/w (SILICOS-IT) :	6.07
Consensus Log Po/w :	5.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.96
Solubility :	0.0000518 mg/ml ; 0.000000109 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.7
Solubility :	0.0000959 mg/ml ; 0.000000202 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.78
Solubility :	0.0000000782 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.45

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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