(S)-1-((S)-3-mercapto-2-methylpropanoyl)pyrrolidine-2-carboxylic acid

Introduction

CAS No. :	62571-86-2	MDL No. :
Formula :	C9H15NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FAKRSMQSSFJEIM-RQJHMYQMSA-N
M.W :	217.29	Pubchem ID :	44093
Synonyms :	SQ 14225;SA 333;Captopril, Capoten, SQ14225, SQ 14225, SQ-14225, SQ14,225, SQ 14,225, SQ-14,225	Chemical Name :	(S)-1-((S)-3-mercapto-2-methylpropanoyl)pyrrolidine-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.97
TPSA :	96.41 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) :	-7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	0.34
Log Po/w (WLOGP) :	0.25
Log Po/w (MLOGP) :	0.45
Log Po/w (SILICOS-IT) :	0.61
Consensus Log Po/w :	0.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.14
Solubility :	15.8 mg/ml ; 0.0729 mol/l
Class :	Very soluble
Log S (Ali) :	-1.93
Solubility :	2.56 mg/ml ; 0.0118 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.38
Solubility :	91.4 mg/ml ; 0.421 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.47

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P270-P273-P280-P301+P312+P330-P304+P312-P305+P351+P338-P314-P337+P313-P391-P501	UN#:	3077
Hazard Statements:	H302-H319-H332-H372-H400	Packing Group:	Ⅲ
GHS Pictogram:

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