But-3-yn-2-amine hydrochloride

Introduction

CAS No. :	42105-26-0	MDL No. :	MFCD08752577
Formula :	C4H8ClN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YSJBFJIMQKWSDK-UHFFFAOYSA-N
M.W :	105.57	Pubchem ID :	12632905
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	29.18
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 :	Yes
Log Kp (skin permeation) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.6
Log Po/w (WLOGP) :	0.85
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	-0.14
Consensus Log Po/w :	0.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.87
Solubility :	14.2 mg/ml ; 0.134 mol/l
Class :	Very soluble
Log S (Ali) :	-0.72
Solubility :	20.1 mg/ml ; 0.19 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.11
Solubility :	135.0 mg/ml ; 1.28 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.55

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P272-P280-P302+P352-P333+P313-P363-P501	UN#:
Hazard Statements:	H317	Packing Group:
GHS Pictogram:

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