5-(Chloromethyl)nicotinonitrile

Introduction

CAS No. :	562074-59-3	MDL No. :	MFCD10697604
Formula :	C7H5ClN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XHUTYLPZWIBCIZ-UHFFFAOYSA-N
M.W :	152.58	Pubchem ID :	22146711
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.71
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) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	0.96
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	1.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.77
Solubility :	2.6 mg/ml ; 0.017 mol/l
Class :	Very soluble
Log S (Ali) :	-1.32
Solubility :	7.34 mg/ml ; 0.0481 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.12
Solubility :	0.117 mg/ml ; 0.000767 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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