1-(tert-Butyl) 3-ethyl 3-isopropylpiperidine-1,3-dicarboxylate

Introduction

CAS No. :	1363166-24-8	MDL No. :	MFCD21641315
Formula :	C16H29NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KIZNSLKGLUNCCP-UHFFFAOYSA-N
M.W :	299.41	Pubchem ID :	74889476
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	86.46
TPSA :	55.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.62
Log Po/w (XLOGP3) :	2.98
Log Po/w (WLOGP) :	2.84
Log Po/w (MLOGP) :	2.35
Log Po/w (SILICOS-IT) :	2.57
Consensus Log Po/w :	2.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.231 mg/ml ; 0.000773 mol/l
Class :	Soluble
Log S (Ali) :	-3.82
Solubility :	0.0457 mg/ml ; 0.000153 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.79
Solubility :	0.489 mg/ml ; 0.00163 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.39

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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