(1-Cyanocyclopropyl)methyl 4-methylbenzenesulfonate

Introduction

CAS No. :	288569-60-8	MDL No. :	MFCD28128904
Formula :	C12H13NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZIGSROJSFJRBBT-UHFFFAOYSA-N
M.W :	251.30	Pubchem ID :	22028201
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.19
TPSA :	75.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	3.02
Log Po/w (MLOGP) :	1.65
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.33
Solubility :	1.18 mg/ml ; 0.0047 mol/l
Class :	Soluble
Log S (Ali) :	-2.67
Solubility :	0.533 mg/ml ; 0.00212 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.77
Solubility :	0.0432 mg/ml ; 0.000172 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.65

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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