Pyrrolidine-2-carbonitrile 4-methylbenzenesulfonate

Introduction

CAS No. :	1666113-04-7	MDL No. :	MFCD28400995
Formula :	C12H16N2O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZILVRYHBTINJDJ-UHFFFAOYSA-N
M.W :	268.33	Pubchem ID :	18446076
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	71.77
TPSA :	98.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	-1.14
Log Po/w (WLOGP) :	2.2
Log Po/w (MLOGP) :	0.82
Log Po/w (SILICOS-IT) :	0.64
Consensus Log Po/w :	0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.97
Solubility :	29.0 mg/ml ; 0.108 mol/l
Class :	Very soluble
Log S (Ali) :	-0.44
Solubility :	97.8 mg/ml ; 0.365 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.13
Solubility :	1.99 mg/ml ; 0.00741 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.46

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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