Prop-2-yn-1-amine hydrochloride

Introduction

CAS No. :	15430-52-1	MDL No. :	MFCD00012907
Formula :	C3H6ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IKXNIQJDNKPPCH-UHFFFAOYSA-N
M.W :	91.54	Pubchem ID :	11205720
Synonyms :

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	24.37
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.37
Log Po/w (WLOGP) :	0.46
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	-0.37
Consensus Log Po/w :	0.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.64
Solubility :	20.9 mg/ml ; 0.229 mol/l
Class :	Very soluble
Log S (Ali) :	-0.48
Solubility :	30.2 mg/ml ; 0.33 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.18
Solubility :	140.0 mg/ml ; 1.52 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H315-H319-H335	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