Methyl 4-((8-(hydroxyamino)-8-oxooctanoyl)oxy)benzoate

Introduction

CAS No. :	946150-57-8	MDL No. :	MFCD28986227
Formula :	C16H21NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XDZAHHULFQIBFE-UHFFFAOYSA-N
M.W :	323.34	Pubchem ID :	24875489
Synonyms :	SHP-141	Chemical Name :	Methyl 4-((8-(hydroxyamino)-8-oxooctanoyl)oxy)benzoate

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	12
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	81.79
TPSA :	101.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	2.21
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.98 mg/ml ; 0.00303 mol/l
Class :	Soluble
Log S (Ali) :	-3.79
Solubility :	0.0527 mg/ml ; 0.000163 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.0
Solubility :	0.0327 mg/ml ; 0.000101 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H315-H319-H228	Packing Group:	Ⅱ
GHS Pictogram:

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