3-Bromo-2-methylbenzonitrile

Introduction

CAS No. :	52780-15-1	MDL No. :	MFCD09025665
Formula :	C8H6BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VJMRAGHVKBZNAF-UHFFFAOYSA-N
M.W :	196.04	Pubchem ID :	23433537
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.82
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) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	2.7
Log Po/w (WLOGP) :	2.63
Log Po/w (MLOGP) :	2.52
Log Po/w (SILICOS-IT) :	2.94
Consensus Log Po/w :	2.58

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.124 mg/ml ; 0.00063 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.275 mg/ml ; 0.0014 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.73
Solubility :	0.0368 mg/ml ; 0.000188 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Signal Word:	Warning	Class:
Precautionary Statements:	P301+P312	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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