(3S,4R)-1-tert-Butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid

Introduction

CAS No. :	455957-94-5	MDL No. :	MFCD13152278
Formula :	C15H19F2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VREKTDQOMSTPDN-NWDGAFQWSA-N
M.W :	283.31	Pubchem ID :	9860579
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	76.29
TPSA :	40.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	0.22
Log Po/w (WLOGP) :	3.32
Log Po/w (MLOGP) :	3.16
Log Po/w (SILICOS-IT) :	2.93
Consensus Log Po/w :	2.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	4.93 mg/ml ; 0.0174 mol/l
Class :	Very soluble
Log S (Ali) :	-0.63
Solubility :	66.3 mg/ml ; 0.234 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.52
Solubility :	0.0856 mg/ml ; 0.000302 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.11

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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