N-Boc-3-Cyanopyrrolidine

Introduction

CAS No. :	476493-40-0	MDL No. :	MFCD03001709
Formula :	C10H16N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VDDMCMFPUSCJNA-UHFFFAOYSA-N
M.W :	196.25	Pubchem ID :	2756787
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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	0.97
Log Po/w (WLOGP) :	1.39
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	0.77
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	6.65 mg/ml ; 0.0339 mol/l
Class :	Very soluble
Log S (Ali) :	-1.68
Solubility :	4.12 mg/ml ; 0.021 mol/l
Class :	Very 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 :	2.69

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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