Methyl 3-hydroxyhexanoate

Introduction

CAS No. :	21188-58-9	MDL No. :	MFCD00083583
Formula :	C7H14O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ACCRBMDJCPPJDX-UHFFFAOYSA-N
M.W :	146.18	Pubchem ID :	519845
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.21
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	0.68
Log Po/w (WLOGP) :	0.71
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	0.81
Consensus Log Po/w :	1.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.84
Solubility :	20.9 mg/ml ; 0.143 mol/l
Class :	Very soluble
Log S (Ali) :	-1.23
Solubility :	8.53 mg/ml ; 0.0583 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.01
Solubility :	14.3 mg/ml ; 0.0977 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338	UN#:	1760
Hazard Statements:	H318	Packing Group:	Ⅲ
GHS Pictogram:

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