tert-Butyl 4-(2,6-dichloropyridin-4-yl)piperidine-1-carboxylate

Introduction

CAS No. :	1496582-28-5	MDL No. :	MFCD28133679
Formula :	C15H20Cl2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JIIMOGKYUKJIAD-UHFFFAOYSA-N
M.W :	331.24	Pubchem ID :	90015259
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	88.9
TPSA :	42.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.55
Log Po/w (XLOGP3) :	4.2
Log Po/w (WLOGP) :	4.12
Log Po/w (MLOGP) :	2.96
Log Po/w (SILICOS-IT) :	3.51
Consensus Log Po/w :	3.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.49
Solubility :	0.0108 mg/ml ; 0.0000326 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.8
Solubility :	0.00524 mg/ml ; 0.0000158 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.62
Solubility :	0.00789 mg/ml ; 0.0000238 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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