6-Aminohexane-1-thiol hydrochloride

Introduction

CAS No. :	31098-40-5	MDL No. :	MFCD18910700
Formula :	C6H16ClNS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BFCMUBZJTPADOD-UHFFFAOYSA-N
M.W :	169.72	Pubchem ID :	22274759
Synonyms :		Chemical Name :	6-Aminohexane-1-thiol hydrochloride

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.56
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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.8
Log Po/w (WLOGP) :	2.24
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	1.3
Consensus Log Po/w :	1.44

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.7
Solubility :	3.42 mg/ml ; 0.0201 mol/l
Class :	Very soluble
Log S (Ali) :	-2.78
Solubility :	0.281 mg/ml ; 0.00166 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.03
Solubility :	1.6 mg/ml ; 0.00942 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

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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