3-Cyanopyridine

Introduction

CAS No. :	100-54-9	MDL No. :	MFCD00006372
Formula :	C6H4N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GZPHSAQLYPIAIN-UHFFFAOYSA-N
M.W :	104.11	Pubchem ID :	79
Synonyms :		Chemical Name :	3-Cyanopyridine

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	28.95
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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	0.36
Log Po/w (WLOGP) :	0.95
Log Po/w (MLOGP) :	-0.23
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.27
Solubility :	5.63 mg/ml ; 0.054 mol/l
Class :	Very soluble
Log S (Ali) :	-0.7
Solubility :	21.0 mg/ml ; 0.202 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.04
Solubility :	0.954 mg/ml ; 0.00916 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P273-P270-P264-P280-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362-P301+P312+P330	UN#:	N/A
Hazard Statements:	H302-H315-H319-H412	Packing Group:	N/A
GHS Pictogram:

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