(S)-1-((S)-2-((Methoxycarbonyl)amino)-3-methylbutanoyl)pyrrolidine-2-carboxylic acid

Introduction

CAS No. :	181827-47-4	MDL No. :	MFCD27946414
Formula :	C12H20N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PECFITWCOBYBSW-IUCAKERBSA-N
M.W :	272.30	Pubchem ID :	12071044
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.94
TPSA :	95.94 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) :	-7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	0.79
Log Po/w (WLOGP) :	0.06
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	-0.19
Consensus Log Po/w :	0.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	7.43 mg/ml ; 0.0273 mol/l
Class :	Very soluble
Log S (Ali) :	-2.39
Solubility :	1.12 mg/ml ; 0.00411 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.42
Solubility :	104.0 mg/ml ; 0.382 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.06

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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