4-(2,5-Difluorobenzoyl)piperidine hydrochloride

Introduction

CAS No. :	1172297-96-9	MDL No. :	MFCD11812209
Formula :	C12H14ClF2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UQUNDUKIDIEVIW-UHFFFAOYSA-N
M.W :	261.70	Pubchem ID :	42943778
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.35
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.63
Log Po/w (WLOGP) :	3.41
Log Po/w (MLOGP) :	2.73
Log Po/w (SILICOS-IT) :	3.38
Consensus Log Po/w :	2.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.25
Solubility :	0.148 mg/ml ; 0.000564 mol/l
Class :	Soluble
Log S (Ali) :	-2.89
Solubility :	0.336 mg/ml ; 0.00128 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.12
Solubility :	0.0198 mg/ml ; 0.0000757 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.84

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

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