N-Methylhex-5-en-1-amine

Introduction

CAS No. :	55863-02-0	MDL No. :	MFCD09837644
Formula :	C7H15N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KKIMETYRXLWWSD-UHFFFAOYSA-N
M.W :	113.20	Pubchem ID :	17825054
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.09
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) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	1.62
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	1.74
Log Po/w (SILICOS-IT) :	1.53
Consensus Log Po/w :	1.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	6.63 mg/ml ; 0.0586 mol/l
Class :	Very soluble
Log S (Ali) :	-1.48
Solubility :	3.71 mg/ml ; 0.0327 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.33
Solubility :	0.534 mg/ml ; 0.00472 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.13

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P370+P378-P403+P235-P405-P501	UN#:	2733
Hazard Statements:	H225-H314	Packing Group:	Ⅲ
GHS Pictogram:

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