N-Methylallylamine

Introduction

CAS No. :	627-37-2	MDL No. :	MFCD00008641
Formula :	C4H9N	Boiling Point :	-
Linear Structure Formula :	CH2CHCH2NH(CH3)	InChI Key :	IOXXVNYDGIXMIP-UHFFFAOYSA-N
M.W :	71.12	Pubchem ID :	69391
Synonyms :

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	23.67
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	0.44
Log Po/w (WLOGP) :	0.39
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	0.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.43
Solubility :	26.7 mg/ml ; 0.375 mol/l
Class :	Very soluble
Log S (Ali) :	-0.26
Solubility :	39.0 mg/ml ; 0.549 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.03
Solubility :	6.67 mg/ml ; 0.0938 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.02

Signal Word:	Danger	Class:	3,6.1,8
Precautionary Statements:	P210-P261-P280-P301+P310-P305+P351+P338-P310	UN#:	3286
Hazard Statements:	H225-H301+H311+H331-H314	Packing Group:	Ⅱ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine