3-((2S,4S)-4-Mercapto-1-(((4-nitrobenzyl)oxy)carbonyl)pyrrolidine-2-carboxamido)benzoic acid

Introduction

CAS No. :	202467-69-4	MDL No. :	MFCD09263754
Formula :	C20H19N3O7S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RTQKWWOSWDCUMA-IRXDYDNUSA-N
M.W :	445.45	Pubchem ID :	15409260
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	9
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	119.36
TPSA :	180.56 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	-0.45
Consensus Log Po/w :	1.43

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.0696 mg/ml ; 0.000156 mol/l
Class :	Soluble
Log S (Ali) :	-5.83
Solubility :	0.000654 mg/ml ; 0.00000147 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.74
Solubility :	0.0816 mg/ml ; 0.000183 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.94

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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