2-Bromo-4-cyclopropylbenzonitrile

Introduction

CAS No. :	1237130-18-5	MDL No. :	MFCD21099998
Formula :	C10H8BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VQNMIDBWDLAFFR-UHFFFAOYSA-N
M.W :	222.08	Pubchem ID :	66521105
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.32
TPSA :	23.79 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) :	-5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	3.24
Log Po/w (WLOGP) :	3.14
Log Po/w (MLOGP) :	2.71
Log Po/w (SILICOS-IT) :	3.54
Consensus Log Po/w :	3.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.56
Solubility :	0.0609 mg/ml ; 0.000274 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.0858 mg/ml ; 0.000386 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.94
Solubility :	0.0254 mg/ml ; 0.000114 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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