5-(Chloromethyl)nicotinonitrile hydrochloride

Introduction

CAS No. :	189936-27-4	MDL No. :	MFCD28252259
Formula :	C7H6Cl2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JBHXSCWBUYDTDR-UHFFFAOYSA-N
M.W :	189.04	Pubchem ID :	69550167
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	45.68
TPSA :	36.68 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) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	0.78
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.658 mg/ml ; 0.00348 mol/l
Class :	Soluble
Log S (Ali) :	-2.15
Solubility :	1.35 mg/ml ; 0.00711 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.12
Solubility :	0.145 mg/ml ; 0.000767 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

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#:	1759
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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