(Tetrahydro-2H-pyran-4-yl)methanamine

Introduction

CAS No. :	130290-79-8	MDL No. :	MFCD02179435
Formula :	C6H13NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IPBPLHNLRKRLPJ-UHFFFAOYSA-N
M.W :	115.17	Pubchem ID :	2773210
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.63
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) :	-7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	-0.12
Log Po/w (WLOGP) :	0.37
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	1.04
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.41
Solubility :	44.6 mg/ml ; 0.387 mol/l
Class :	Very soluble
Log S (Ali) :	-0.17
Solubility :	78.4 mg/ml ; 0.681 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.77
Solubility :	19.6 mg/ml ; 0.171 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H227-H314	Packing Group:	Ⅲ
GHS Pictogram:

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