4-(tert-Butyl)-2-chloropyridine

Introduction

CAS No. :	81167-60-4	MDL No. :	MFCD12131129
Formula :	C9H12ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UGGNULHQVUWRGQ-UHFFFAOYSA-N
M.W :	169.65	Pubchem ID :	57345981
Synonyms :		Chemical Name :	4-(tert-Butyl)-2-chloropyridine

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.52
TPSA :	12.89 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) :	-4.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	3.49
Log Po/w (WLOGP) :	3.03
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	3.09
Consensus Log Po/w :	2.87

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.0633 mg/ml ; 0.000373 mol/l
Class :	Soluble
Log S (Ali) :	-3.44
Solubility :	0.0611 mg/ml ; 0.00036 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.85
Solubility :	0.0242 mg/ml ; 0.000143 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P260-P262-P264-P270-P271-P272-P273-P280-P261-P301+P330+P331-P302+P352-P304+P340-P305+P351+P338-P312-P330-P333+P313-P337+P313-P361-P363-P403+P233-P501	UN#:	2810
Hazard Statements:	H302-H311+H331-H315-H318-H335-H373-H411	Packing Group:	Ⅲ
GHS Pictogram:

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