Cyclopentyl (S)-2-((R)-2-((S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl)-4-methylpentanamido)-2-phenylac

Introduction

CAS No. :	238750-77-1	MDL No. :	MFCD13185162
Formula :	C21H30N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FWFGIHPGRQZWIW-SQNIBIBYSA-N
M.W :	406.47	Pubchem ID :	15547703
Synonyms :	CHR-2797	Chemical Name :	Cyclopentyl (S)-2-((R)-2-((S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl)-4-methylpentanamido)-2-phenylacetate

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	12
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	105.77
TPSA :	124.96 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	1.92
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.16
Solubility :	0.279 mg/ml ; 0.000686 mol/l
Class :	Soluble
Log S (Ali) :	-4.55
Solubility :	0.0114 mg/ml ; 0.0000281 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.168 mg/ml ; 0.000412 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.16

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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