(2S,4S)-1-(tert-Butoxycarbonyl)-4-(difluoromethyl)pyrrolidine-2-carboxylic acid

Introduction

CAS No. :	474417-79-3	MDL No. :	MFCD09029765
Formula :	C11H17F2NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MYGMUZRVGABZMM-BQBZGAKWSA-N
M.W :	265.25	Pubchem ID :	10879981
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.27
TPSA :	66.84 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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	1.98
Log Po/w (WLOGP) :	2.42
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	0.81
Consensus Log Po/w :	1.71

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	1.05 mg/ml ; 0.00396 mol/l
Class :	Soluble
Log S (Ali) :	-3.01
Solubility :	0.26 mg/ml ; 0.000978 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.75
Solubility :	47.5 mg/ml ; 0.179 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.22

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

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