Methyl 9-hydroxynonanoate

Introduction

CAS No. :	34957-73-8	MDL No. :	MFCD00191518
Formula :	C10H20O3	Boiling Point :	-
Linear Structure Formula :	CH3O2C(CH2)7CH2OH	InChI Key :	RIZOOQYPYGPBOC-UHFFFAOYSA-N
M.W :	188.26	Pubchem ID :	292983
Synonyms :		Chemical Name :	Methyl 9-hydroxynonanoate

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	9
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.63
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) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	2.28
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	2.24
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.85
Solubility :	2.66 mg/ml ; 0.0141 mol/l
Class :	Very soluble
Log S (Ali) :	-2.89
Solubility :	0.24 mg/ml ; 0.00128 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.45 mg/ml ; 0.00239 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.81

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H319-H412	Packing Group:	N/A
GHS Pictogram:

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