Benzyl 4-iodopiperidine-1-carboxylate

Introduction

CAS No. :	885275-00-3	MDL No. :	MFCD04115043
Formula :	C13H16INO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MSRXUEGQXJQJJX-UHFFFAOYSA-N
M.W :	345.18	Pubchem ID :	53249826
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.58
TPSA :	29.54 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) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.94
Log Po/w (XLOGP3) :	3.11
Log Po/w (WLOGP) :	2.69
Log Po/w (MLOGP) :	2.78
Log Po/w (SILICOS-IT) :	2.82
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) :	-3.94
Solubility :	0.0399 mg/ml ; 0.000116 mol/l
Class :	Soluble
Log S (Ali) :	-3.4
Solubility :	0.138 mg/ml ; 0.000399 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.9
Solubility :	0.0436 mg/ml ; 0.000126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.78

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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