233763-40-1 Tetrahydro-2H-thiopyran-4-amine hydrochloride

Introduction

CAS No. :	233763-40-1	MDL No. :	MFCD09701226
Formula :	C5H12ClNS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CAUGAHCEDPFMJU-UHFFFAOYSA-N
M.W :	153.67	Pubchem ID :	18331311
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.3
TPSA :	51.32 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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.29
Log Po/w (WLOGP) :	1.64
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.61
Solubility :	3.81 mg/ml ; 0.0248 mol/l
Class :	Very soluble
Log S (Ali) :	-1.97
Solubility :	1.66 mg/ml ; 0.0108 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.74
Solubility :	28.2 mg/ml ; 0.184 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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