5-Bromopyrimidine-2-carbonitrile

Introduction

CAS No. :	38275-57-9	MDL No. :	MFCD02940446
Formula :	C5H2BrN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VPQICCOHFSGBMA-UHFFFAOYSA-N
M.W :	183.99	Pubchem ID :	686546
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.45
TPSA :	49.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	0.95
Log Po/w (WLOGP) :	1.11
Log Po/w (MLOGP) :	-0.25
Log Po/w (SILICOS-IT) :	1.58
Consensus Log Po/w :	0.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.56 mg/ml ; 0.00846 mol/l
Class :	Soluble
Log S (Ali) :	-1.58
Solubility :	4.86 mg/ml ; 0.0264 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.59
Solubility :	0.472 mg/ml ; 0.00256 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338+P310	UN#:	3077
Hazard Statements:	H302+H312+H332-H315-H318-H335-H410	Packing Group:	Ⅲ
GHS Pictogram:

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