139985-95-8 Benzyl 1-Boc-piperidine-3-carboxylate

Introduction

CAS No. :	139985-95-8	MDL No. :	MFCD11975554
Formula :	C18H25NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PCDSVOCCBYCHPQ-UHFFFAOYSA-N
M.W :	319.40	Pubchem ID :	20723878
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	91.98
TPSA :	55.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.74
Log Po/w (XLOGP3) :	2.95
Log Po/w (WLOGP) :	2.84
Log Po/w (MLOGP) :	2.56
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	2.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.41
Solubility :	0.124 mg/ml ; 0.000389 mol/l
Class :	Soluble
Log S (Ali) :	-3.79
Solubility :	0.0524 mg/ml ; 0.000164 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.86
Solubility :	0.0437 mg/ml ; 0.000137 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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