(2S,4R)-4-Hydroxy-1-((S)-3-methyl-2-(1-oxoisoindolin-2-yl)butanoyl)-N-(4-(4-methylthiazol-5-yl)benzy

Introduction

CAS No. :	1448188-57-5	MDL No. :	MFCD32062670
Formula :	C29H32N4O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HEDFFPYRFJKXQP-VJTSUQJLSA-N
M.W :	532.65	Pubchem ID :	71667162
Synonyms :		Chemical Name :	(2S,4R)-4-Hydroxy-1-((S)-3-methyl-2-(1-oxoisoindolin-2-yl)butanoyl)-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.38
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	153.99
TPSA :	131.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.33
Log Po/w (XLOGP3) :	3.33
Log Po/w (WLOGP) :	2.31
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	4.64
Consensus Log Po/w :	3.01

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.98
Solubility :	0.00561 mg/ml ; 0.0000105 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.76
Solubility :	0.000927 mg/ml ; 0.00000174 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.91
Solubility :	0.0000655 mg/ml ; 0.000000123 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.73

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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