[1,4'-Bipiperidine]-1'-carbonyl chloride

Introduction

CAS No. :	103816-19-9	MDL No. :	MFCD08445612
Formula :	C11H19ClN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YDNSNQRKIINKPV-UHFFFAOYSA-N
M.W :	230.73	Pubchem ID :	9813375
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.77
TPSA :	23.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	2.22
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	1.64
Consensus Log Po/w :	2.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.67 mg/ml ; 0.0029 mol/l
Class :	Soluble
Log S (Ali) :	-2.35
Solubility :	1.03 mg/ml ; 0.00447 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.67
Solubility :	4.92 mg/ml ; 0.0213 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H302-H312-H314-H332	Packing Group:	Ⅲ
GHS Pictogram:

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