3-Bromobenzoylacetonitrile

Introduction

CAS No. :	70591-86-5	MDL No. :	MFCD02260778
Formula :	C9H6BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VBFNSHGLANEMRM-UHFFFAOYSA-N
M.W :	224.05	Pubchem ID :	2756839
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.89
TPSA :	40.86 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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	2.36
Log Po/w (WLOGP) :	2.55
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	2.68
Consensus Log Po/w :	2.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.249 mg/ml ; 0.00111 mol/l
Class :	Soluble
Log S (Ali) :	-2.86
Solubility :	0.311 mg/ml ; 0.00139 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.7
Solubility :	0.0451 mg/ml ; 0.000201 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

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

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