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

Introduction

CAS No. :	1439823-01-4	MDL No. :	MFCD22690834
Formula :	C14H19Cl2N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SMWIHIPPDLQJIX-UHFFFAOYSA-N
M.W :	332.23	Pubchem ID :	75464894
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.64
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	86.69
TPSA :	55.32 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) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.55
Log Po/w (XLOGP3) :	3.59
Log Po/w (WLOGP) :	3.52
Log Po/w (MLOGP) :	2.29
Log Po/w (SILICOS-IT) :	2.96
Consensus Log Po/w :	3.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.11
Solubility :	0.0259 mg/ml ; 0.0000778 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.44
Solubility :	0.0121 mg/ml ; 0.0000365 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.25
Solubility :	0.0187 mg/ml ; 0.0000562 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.68

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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