(3-Chlorophenyl)(piperidin-4-yl)methanone

Introduction

CAS No. :	887354-02-1	MDL No. :	MFCD04039472
Formula :	C12H14ClNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FLHXKXFYBCXERX-UHFFFAOYSA-N
M.W :	223.70	Pubchem ID :	3645096
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.48
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	2.26
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	3.2
Consensus Log Po/w :	2.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.343 mg/ml ; 0.00153 mol/l
Class :	Soluble
Log S (Ali) :	-2.51
Solubility :	0.695 mg/ml ; 0.00311 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.18
Solubility :	0.0148 mg/ml ; 0.0000664 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

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

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