Hydroxyhexamide

Introduction

CAS No. :	3168-01-2	MDL No. :	MFCD00871870
Formula :	C15H22N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VQDAEOYLIBGCHE-UHFFFAOYSA-N
M.W :	326.41	Pubchem ID :	18497
Synonyms :	(±)-Hydroxyhexamid

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	83.39
TPSA :	103.88 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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.05
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	0.83
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.96
Solubility :	0.357 mg/ml ; 0.00109 mol/l
Class :	Soluble
Log S (Ali) :	-3.86
Solubility :	0.0451 mg/ml ; 0.000138 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.65
Solubility :	0.0736 mg/ml ; 0.000225 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.09

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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