5-Bromo-3-methoxypyridine 2-carbonitrile

Introduction

CAS No. :	36057-46-2	MDL No. :	MFCD11857636
Formula :	C7H5BrN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WIRVBLLSXJUOHZ-UHFFFAOYSA-N
M.W :	213.03	Pubchem ID :	44558090
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.14
TPSA :	45.91 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) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.693 mg/ml ; 0.00325 mol/l
Class :	Soluble
Log S (Ali) :	-2.14
Solubility :	1.53 mg/ml ; 0.00717 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.1
Solubility :	0.17 mg/ml ; 0.000798 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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