4-Methyloctanoic acid

Introduction

CAS No. :	54947-74-9	MDL No. :	MFCD00051938
Formula :	C9H18O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LEGGANXCVQPIAI-UHFFFAOYSA-N
M.W :	158.24	Pubchem ID :	62089
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.15
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) :	-5.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	3.04
Log Po/w (WLOGP) :	2.68
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	2.03
Consensus Log Po/w :	2.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	0.723 mg/ml ; 0.00457 mol/l
Class :	Soluble
Log S (Ali) :	-3.49
Solubility :	0.0513 mg/ml ; 0.000324 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.09
Solubility :	1.29 mg/ml ; 0.00817 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

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

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