201469-31-0 (S)-2,5-Dihydro-1H-pyrrole-2-carboxylic acid hydrochloride

Introduction

CAS No. :	201469-31-0	MDL No. :	MFCD00153487
Formula :	C5H8ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PBONQQTYSBKKTR-WCCKRBBISA-N
M.W :	149.58	Pubchem ID :	57517870
Synonyms :		Chemical Name :	(S)-2,5-Dihydro-1H-pyrrole-2-carboxylic acid hydrochloride

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.01
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) :	-8.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.66
Log Po/w (WLOGP) :	0.02
Log Po/w (MLOGP) :	-2.32
Log Po/w (SILICOS-IT) :	-0.19
Consensus Log Po/w :	-0.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.34
Solubility :	331.0 mg/ml ; 2.21 mol/l
Class :	Highly soluble
Log S (Ali) :	1.14
Solubility :	2040.0 mg/ml ; 13.7 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.34
Solubility :	330.0 mg/ml ; 2.2 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.82

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

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