1263180-53-5 (4-Fluorotetrahydro-2H-pyran-4-yl)methanamine hydrochloride

Introduction

CAS No. :	1263180-53-5	MDL No. :	MFCD18791648
Formula :	C6H13ClFNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MYIXTAIATODJHC-UHFFFAOYSA-N
M.W :	169.63	Pubchem ID :	72698937
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.69
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) :	0.0
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	1.69
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	0.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.24
Solubility :	9.73 mg/ml ; 0.0573 mol/l
Class :	Very soluble
Log S (Ali) :	-0.98
Solubility :	17.9 mg/ml ; 0.106 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.29
Solubility :	8.74 mg/ml ; 0.0515 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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