1-(Cyclopropylsulfonyl)piperidine-4-carbonitrile

Introduction

CAS No. :	1036738-82-5	MDL No. :	MFCD19440953
Formula :	C9H14N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UCYJUHUZUVRJKE-UHFFFAOYSA-N
M.W :	214.29	Pubchem ID :	44249484
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.67
TPSA :	69.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	0.28
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	-0.05
Log Po/w (SILICOS-IT) :	0.27
Consensus Log Po/w :	0.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.21
Solubility :	13.1 mg/ml ; 0.0612 mol/l
Class :	Very soluble
Log S (Ali) :	-1.3
Solubility :	10.7 mg/ml ; 0.0499 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.99
Solubility :	21.8 mg/ml ; 0.102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

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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