But-3-en-1-amine hydrochloride

Introduction

CAS No. :	17875-18-2	MDL No. :	MFCD05663670
Formula :	C4H10ClN	Boiling Point :	-
Linear Structure Formula :	CH2CH(CH2)2NH3·Cl	InChI Key :	MKEXLMVYRUNCQJ-UHFFFAOYSA-N
M.W :	107.58	Pubchem ID :	12363007
Synonyms :	3-Butenylamine hydrochloride	Chemical Name :	But-3-en-1-amine hydrochloride

Physicochemical Properties

Num. heavy atoms :	6
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 :	30.54
TPSA :	26.02 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) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.19
Log Po/w (WLOGP) :	1.32
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	0.19
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.12
Solubility :	8.07 mg/ml ; 0.075 mol/l
Class :	Very soluble
Log S (Ali) :	-1.33
Solubility :	5.0 mg/ml ; 0.0465 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.64
Solubility :	24.9 mg/ml ; 0.232 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P280-P301+P310+P330-P302+P352-P305+P351+P338+P310	UN#:	2811
Hazard Statements:	H301-H315-H318-H334-H335	Packing Group:	Ⅲ
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