tert-Butyl 4-cyano-4-(2-fluoro-4-methylphenyl)piperidine-1-carboxylate

Introduction

CAS No. :	1150315-87-9	MDL No. :	MFCD24470947
Formula :	C18H23FN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NGAMWHLFIWBSHL-UHFFFAOYSA-N
M.W :	318.39	Pubchem ID :	67531507
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	90.44
TPSA :	53.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.35
Log Po/w (XLOGP3) :	3.27
Log Po/w (WLOGP) :	3.97
Log Po/w (MLOGP) :	2.96
Log Po/w (SILICOS-IT) :	3.74
Consensus Log Po/w :	3.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.8
Solubility :	0.0501 mg/ml ; 0.000157 mol/l
Class :	Soluble
Log S (Ali) :	-4.06
Solubility :	0.0275 mg/ml ; 0.0000862 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.74
Solubility :	0.00577 mg/ml ; 0.0000181 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.57

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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