Pent-4-yn-1-amine hydrochloride

Introduction

CAS No. :	173987-24-1	MDL No. :	MFCD22836507
Formula :	C5H10ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AJKFBGIRKUYQBB-UHFFFAOYSA-N
M.W :	119.59	Pubchem ID :	71353516
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.98
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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.02
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	0.44
Consensus Log Po/w :	0.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.09
Solubility :	9.67 mg/ml ; 0.0809 mol/l
Class :	Very soluble
Log S (Ali) :	-1.16
Solubility :	8.35 mg/ml ; 0.0698 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.71
Solubility :	23.5 mg/ml ; 0.197 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3263
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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