25419-06-1|N-Methylpentylamine

Introduction

CAS No. :	25419-06-1	MDL No. :	MFCD00041354
Formula :	C6H15N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UOIWOHLIGKIYFE-UHFFFAOYSA-N
M.W :	101.19	Pubchem ID :	117479
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.76
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) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	1.4
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	1.11
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.21
Solubility :	6.31 mg/ml ; 0.0624 mol/l
Class :	Very soluble
Log S (Ali) :	-1.45
Solubility :	3.56 mg/ml ; 0.0352 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.25
Solubility :	0.572 mg/ml ; 0.00565 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P210-P280-P305+P351+P338-P310	UN#:	2733
Hazard Statements:	H225-H301-H314	Packing Group:	Ⅱ
GHS Pictogram:

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