5-Cyano-2-picoline

Introduction

CAS No. :	3222-48-8	MDL No. :	MFCD00038042
Formula :	C7H6N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PBLOYQAQGYUPCM-UHFFFAOYSA-N
M.W :	118.14	Pubchem ID :	281995
Synonyms :		Chemical Name :	5-Cyano-2-picoline

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.92
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) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	0.97
Log Po/w (WLOGP) :	1.26
Log Po/w (MLOGP) :	0.13
Log Po/w (SILICOS-IT) :	1.78
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	2.49 mg/ml ; 0.021 mol/l
Class :	Very soluble
Log S (Ali) :	-1.33
Solubility :	5.55 mg/ml ; 0.047 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.45
Solubility :	0.423 mg/ml ; 0.00358 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P280-P301+P310+P330-P305+P351+P338+P310	UN#:	2811
Hazard Statements:	H301-H318	Packing Group:	Ⅲ
GHS Pictogram:

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