(2S,4R)-1-((S)-2-(1-Cyanocyclopropane-1-carboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylt

Introduction

CAS No. :	2097381-85-4	MDL No. :	MFCD30742947
Formula :	C27H33N5O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NDVQUNZCNAMROD-RZUBCFFCSA-N
M.W :	523.65	Pubchem ID :	122199236
Synonyms :		Chemical Name :	(2S,4R)-1-((S)-2-(1-Cyanocyclopropane-1-carboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.52
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	143.57
TPSA :	163.66 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.2
Log Po/w (XLOGP3) :	2.54
Log Po/w (WLOGP) :	1.94
Log Po/w (MLOGP) :	0.16
Log Po/w (SILICOS-IT) :	4.21
Consensus Log Po/w :	2.41

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.18
Solubility :	0.0345 mg/ml ; 0.0000659 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.62
Solubility :	0.00125 mg/ml ; 0.00000238 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.92
Solubility :	0.00063 mg/ml ; 0.0000012 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.77

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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