(2S,4S)-4-Bromopyrrolidine-2-carboxylic acid

Introduction

CAS No. :	16257-69-5	MDL No. :	MFCD11035907
Formula :	C5H8BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RPVLOJVLQGIHDG-IMJSIDKUSA-N
M.W :	194.03	Pubchem ID :	11310066
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.39
TPSA :	49.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.02
Log Po/w (XLOGP3) :	-1.73
Log Po/w (WLOGP) :	-0.18
Log Po/w (MLOGP) :	-2.04
Log Po/w (SILICOS-IT) :	0.48
Consensus Log Po/w :	-0.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.11
Solubility :	252.0 mg/ml ; 1.3 mol/l
Class :	Highly soluble
Log S (Ali) :	1.21
Solubility :	3130.0 mg/ml ; 16.1 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.81
Solubility :	30.1 mg/ml ; 0.155 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.75

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331-H341	Packing Group:	Ⅲ
GHS Pictogram:

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