1048962-84-0 (S)-(Tetrahydrofuran-3-yl)methanamine

Introduction

CAS No. :	1048962-84-0	MDL No. :	MFCD17015964
Formula :	C5H11NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CINJIXGRSTYIHP-YFKPBYRVSA-N
M.W :	101.15	Pubchem ID :	25630601
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
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 :	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) :	-10.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	-4.5
Log Po/w (WLOGP) :	-0.02
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	-0.5

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	2.43
Solubility :	27500.0 mg/ml ; 272.0 mol/l
Class :	Highly soluble
Log S (Ali) :	4.38
Solubility :	2420000.0 mg/ml ; 23900.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.47
Solubility :	34.5 mg/ml ; 0.341 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	2924
Hazard Statements:	H225-H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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