(2S,4S)-Methyl 4-amino-1-benzoylpyrrolidine-2-carboxylate hydrochloride

Introduction

CAS No. :	1217476-22-6	MDL No. :	MFCD11101178
Formula :	C13H17ClN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XEXLBAVGJNOWOE-ACMTZBLWSA-N
M.W :	284.74	Pubchem ID :	45072440
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	76.33
TPSA :	72.63 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) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.4
Log Po/w (WLOGP) :	0.82
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	0.51
Consensus Log Po/w :	0.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.994 mg/ml ; 0.00349 mol/l
Class :	Soluble
Log S (Ali) :	-2.53
Solubility :	0.842 mg/ml ; 0.00296 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.05
Solubility :	2.51 mg/ml ; 0.00883 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.67

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

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