2-Methyldecane

Introduction

CAS No. :	6975-98-0	MDL No. :	MFCD00039994
Formula :	C11H24	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CNPVJWYWYZMPDS-UHFFFAOYSA-N
M.W :	156.31	Pubchem ID :	23415
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.99
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.46
Log Po/w (XLOGP3) :	5.88
Log Po/w (WLOGP) :	4.39
Log Po/w (MLOGP) :	5.11
Log Po/w (SILICOS-IT) :	3.82
Consensus Log Po/w :	4.53

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.05
Solubility :	0.0139 mg/ml ; 0.0000888 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.65
Solubility :	0.000348 mg/ml ; 0.00000222 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.91
Solubility :	0.0193 mg/ml ; 0.000123 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.72

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P403+P235	UN#:	3295
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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