(S)-5-Oxopyrrolidine-2-carboxylic acid compound with (1S,2S,3S,4R,5S)-5-(4-chloro-3-(4-ethoxybenzyl)

Introduction

CAS No. :	1210344-83-4	MDL No. :	MFCD27956909
Formula :	C27H32ClNO10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YHIUPZFKHZTLSH-LXYIGGQGSA-N
M.W :	566.00	Pubchem ID :	57339449
Synonyms :	PF-04971729 L-pyroglutamic acid;MK-8835 L-pyroglutamic acid	Chemical Name :	(S)-5-Oxopyrrolidine-2-carboxylic acid compound with (1S,2S,3S,4R,5S)-5-(4-chloro-3-(4-ethoxybenzyl)phenyl)-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (1:1)

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.48
Num. rotatable bonds :	7
Num. H-bond acceptors :	10.0
Num. H-bond donors :	6.0
Molar Refractivity :	141.25
TPSA :	175.01 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-9.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.7
Log Po/w (XLOGP3) :	0.95
Log Po/w (WLOGP) :	0.22
Log Po/w (MLOGP) :	0.15
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	1.6

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-3.71
Solubility :	0.11 mg/ml ; 0.000193 mol/l
Class :	Soluble
Log S (Ali) :	-4.21
Solubility :	0.0347 mg/ml ; 0.0000613 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.89
Solubility :	0.00733 mg/ml ; 0.0000129 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	6.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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