N-Methyloctan-1-amine

Introduction

CAS No. :	2439-54-5	MDL No. :	MFCD00048927
Formula :	C9H21N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SEGJNMCIMOLEDM-UHFFFAOYSA-N
M.W :	143.27	Pubchem ID :	75538
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.18
TPSA :	12.03 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) :	-4.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.93
Log Po/w (XLOGP3) :	3.7
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	2.54
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	2.83

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.6
Solubility :	0.362 mg/ml ; 0.00253 mol/l
Class :	Soluble
Log S (Ali) :	-3.64
Solubility :	0.0326 mg/ml ; 0.000227 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.52
Solubility :	0.0438 mg/ml ; 0.000305 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.22

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H227-H314	Packing Group:	Ⅱ
GHS Pictogram:

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