4-Methylnonanoic acid

Introduction

CAS No. :	45019-28-1	MDL No. :	MFCD00051789
Formula :	C10H20O2	Boiling Point :	-
Linear Structure Formula :	HOOC(CH2)2CH(CH3)(CH2)4CH3	InChI Key :	WQTZCQIRCYSUBQ-UHFFFAOYSA-N
M.W :	172.26	Pubchem ID :	62003
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.96
TPSA :	37.3 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) :	-4.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	3.58
Log Po/w (WLOGP) :	3.07
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	2.46
Consensus Log Po/w :	2.83

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.343 mg/ml ; 0.00199 mol/l
Class :	Soluble
Log S (Ali) :	-4.05
Solubility :	0.0154 mg/ml ; 0.0000892 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.5
Solubility :	0.543 mg/ml ; 0.00316 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.12

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405	UN#:	3265
Hazard Statements:	H314-H290	Packing Group:	Ⅲ
GHS Pictogram:

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