(S)-tert-Butyl 2-carbamoyl-4,4-difluoropyrrolidine-1-carboxylate

Introduction

CAS No. :	426844-50-0	MDL No. :	MFCD06797011
Formula :	C10H16F2N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FBQFSNRSVLFGLE-LURJTMIESA-N
M.W :	250.24	Pubchem ID :	45158906
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.64
TPSA :	72.63 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) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	0.62
Log Po/w (SILICOS-IT) :	0.47
Consensus Log Po/w :	1.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.69
Solubility :	5.13 mg/ml ; 0.0205 mol/l
Class :	Very soluble
Log S (Ali) :	-2.0
Solubility :	2.5 mg/ml ; 0.01 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.14
Solubility :	18.3 mg/ml ; 0.0729 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.95

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

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