2-(4-Bromophenyl)propanenitrile

Introduction

CAS No. :	42186-06-1	MDL No. :	MFCD11036513
Formula :	C9H8BrN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FSSOXPFLDSMDKO-UHFFFAOYSA-N
M.W :	210.07	Pubchem ID :	10750927
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.47
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) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	2.84
Log Po/w (WLOGP) :	3.08
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	2.97
Consensus Log Po/w :	2.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.27
Solubility :	0.113 mg/ml ; 0.000538 mol/l
Class :	Soluble
Log S (Ali) :	-3.0
Solubility :	0.211 mg/ml ; 0.001 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.78
Solubility :	0.035 mg/ml ; 0.000167 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

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

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