(S)-tert-Butyl 2-cyanopyrrolidine-1-carboxylate

Introduction

CAS No. :	228244-04-0	MDL No. :	MFCD01861224
Formula :	C10H16N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MDMSZBHMBCNYNO-QMMMGPOBSA-N
M.W :	196.25	Pubchem ID :	6951263
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.34
TPSA :	53.33 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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	1.42
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	0.77
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.75
Solubility :	3.46 mg/ml ; 0.0176 mol/l
Class :	Very soluble
Log S (Ali) :	-2.14
Solubility :	1.41 mg/ml ; 0.00717 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.08
Solubility :	16.1 mg/ml ; 0.0822 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P280-P337+P313-P302+P352+P312-P304+P340+P312	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319	Packing Group:	N/A
GHS Pictogram:

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