(S)-2-Methylpyrrolidine-2-carboxylic acid hydrochloride

Introduction

CAS No. :	1508261-86-6	MDL No. :	MFCD04115802
Formula :	C6H12ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YWPABDPNGQMUFH-RGMNGODLSA-N
M.W :	165.62	Pubchem ID :	72207643
Synonyms :		Chemical Name :	(S)-2-Methylpyrrolidine-2-carboxylic acid hydrochloride

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.33
TPSA :	49.33 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) :	-8.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.38
Log Po/w (WLOGP) :	0.63
Log Po/w (MLOGP) :	-1.86
Log Po/w (SILICOS-IT) :	0.59
Consensus Log Po/w :	-0.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.07
Solubility :	194.0 mg/ml ; 1.17 mol/l
Class :	Highly soluble
Log S (Ali) :	0.84
Solubility :	1160.0 mg/ml ; 7.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.75
Solubility :	29.3 mg/ml ; 0.177 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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