38041-19-9|Tetrahydro-2H-pyran-4-amine

Introduction

CAS No. :	38041-19-9	MDL No. :	MFCD02179436
Formula :	C5H11NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AHVQYHFYQWKUKB-UHFFFAOYSA-N
M.W :	101.15	Pubchem ID :	419223
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	27.83
TPSA :	35.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	-0.31
Log Po/w (WLOGP) :	0.12
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	0.82
Consensus Log Po/w :	0.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.27
Solubility :	54.1 mg/ml ; 0.535 mol/l
Class :	Very soluble
Log S (Ali) :	0.03
Solubility :	108.0 mg/ml ; 1.07 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.34
Solubility :	46.0 mg/ml ; 0.455 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.31

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P264-P270-P280-P301+P312+P330-P303+P361+P353-P305+P351+P338+P310-P370+P378-P403+P235-P501	UN#:	1993
Hazard Statements:	H226-H302-H318	Packing Group:	Ⅲ
GHS Pictogram:

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