2,2-Dimethyltetrahydro-2H-pyran-4-amine

Introduction

CAS No. :	25850-22-0	MDL No. :	MFCD00778609
Formula :	C7H15NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VXCNRARJXVLHLI-UHFFFAOYSA-N
M.W :	129.20	Pubchem ID :	3809203
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
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 :	37.48
TPSA :	35.25 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) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	0.31
Log Po/w (WLOGP) :	0.9
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	1.14
Consensus Log Po/w :	0.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.84
Solubility :	18.8 mg/ml ; 0.146 mol/l
Class :	Very soluble
Log S (Ali) :	-0.61
Solubility :	31.5 mg/ml ; 0.244 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.14
Solubility :	9.27 mg/ml ; 0.0718 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P280-P305+P351+P338	UN#:	2924
Hazard Statements:	H225-H302-H318	Packing Group:	Ⅱ
GHS Pictogram:

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