tert-Butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate

Introduction

CAS No. :	218451-34-4	MDL No. :	MFCD11227117
Formula :	C17H21ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GAAZJKMOIVSYQD-UHFFFAOYSA-N
M.W :	320.81	Pubchem ID :	49760270
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	90.53
TPSA :	53.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.27
Log Po/w (XLOGP3) :	3.44
Log Po/w (WLOGP) :	3.75
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	3.43
Consensus Log Po/w :	3.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.93
Solubility :	0.0373 mg/ml ; 0.000116 mol/l
Class :	Soluble
Log S (Ali) :	-4.24
Solubility :	0.0184 mg/ml ; 0.0000574 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.69
Solubility :	0.00654 mg/ml ; 0.0000204 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.3

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

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