(3R,4S)-rel-4-(3-Bromophenyl)-1-(tert-butoxycarbonyl)pyrrolidine-3-carboxylic acid

Introduction

CAS No. :	1161787-83-2	MDL No. :	MFCD06659267
Formula :	C16H20BrNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WLZJBSBJNUMFEY-OLZOCXBDSA-N
M.W :	370.24	Pubchem ID :	44828618
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	90.55
TPSA :	66.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.85
Log Po/w (XLOGP3) :	2.86
Log Po/w (WLOGP) :	3.1
Log Po/w (MLOGP) :	2.71
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	2.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.0575 mg/ml ; 0.000155 mol/l
Class :	Soluble
Log S (Ali) :	-3.92
Solubility :	0.0442 mg/ml ; 0.000119 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.45
Solubility :	0.13 mg/ml ; 0.000352 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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