894769-77-8 tert-Butyl 4-cyano-4-(4-fluorobenzyl)piperidine-1-carboxylate

Introduction

CAS No. :	894769-77-8	MDL No. :	MFCD11849799
Formula :	C18H23FN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LKIRYAYVQPULQI-UHFFFAOYSA-N
M.W :	318.39	Pubchem ID :	69122176
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	90.14
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) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.26
Log Po/w (XLOGP3) :	3.2
Log Po/w (WLOGP) :	3.95
Log Po/w (MLOGP) :	2.96
Log Po/w (SILICOS-IT) :	3.61
Consensus Log Po/w :	3.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.69
Solubility :	0.0646 mg/ml ; 0.000203 mol/l
Class :	Soluble
Log S (Ali) :	-3.99
Solubility :	0.0324 mg/ml ; 0.000102 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.76
Solubility :	0.00553 mg/ml ; 0.0000174 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.44

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

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