(S)-1-(2-Chloroacetyl)pyrrolidine-2-carbonitrile

Introduction

CAS No. :	207557-35-5	MDL No. :	MFCD08689902
Formula :	C7H9ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YCWRPKBYQZOLCD-LURJTMIESA-N
M.W :	172.61	Pubchem ID :	11073883
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.2
TPSA :	44.1 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) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	0.65
Log Po/w (WLOGP) :	0.36
Log Po/w (MLOGP) :	0.17
Log Po/w (SILICOS-IT) :	1.0
Consensus Log Po/w :	0.69

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.19
Solubility :	11.2 mg/ml ; 0.0649 mol/l
Class :	Very soluble
Log S (Ali) :	-1.15
Solubility :	12.2 mg/ml ; 0.0705 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.15
Solubility :	12.3 mg/ml ; 0.0714 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P261-P270-P271-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P304+P340+P312-P403+P233-P405	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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