1-(2-Bromopyridin-4-yl)cyclopropanecarbonitrile

Introduction

CAS No. :	1279815-46-1	MDL No. :	MFCD20278074
Formula :	C9H7BrN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HKLRZPZCPJJBTP-UHFFFAOYSA-N
M.W :	223.07	Pubchem ID :	71743245
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.84
TPSA :	36.68 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) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	1.5
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.434 mg/ml ; 0.00194 mol/l
Class :	Soluble
Log S (Ali) :	-2.27
Solubility :	1.19 mg/ml ; 0.00534 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.79
Solubility :	0.0363 mg/ml ; 0.000163 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

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

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