7211-54-3 3-Aminopropane-1-thiol hydrochloride

Introduction

CAS No. :	7211-54-3	MDL No. :	MFCD00137453
Formula :	C3H10ClNS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GMEDUXHKSSWXSL-UHFFFAOYSA-N
M.W :	127.64	Pubchem ID :	197870
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.14
TPSA :	64.82 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) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.73
Log Po/w (WLOGP) :	1.07
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	0.15
Consensus Log Po/w :	0.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.96
Solubility :	14.0 mg/ml ; 0.11 mol/l
Class :	Very soluble
Log S (Ali) :	-1.67
Solubility :	2.73 mg/ml ; 0.0214 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.75
Solubility :	22.7 mg/ml ; 0.178 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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