(5-Methylfuran-2-yl)methanamine

Introduction

CAS No. :	14003-16-8	MDL No. :	MFCD00143471
Formula :	C6H9NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YSEAGSCGERFGBL-UHFFFAOYSA-N
M.W :	111.14	Pubchem ID :	2724683
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.35
TPSA :	39.16 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) :	-9.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	-3.7
Log Po/w (WLOGP) :	0.89
Log Po/w (MLOGP) :	-0.09
Log Po/w (SILICOS-IT) :	1.32
Consensus Log Po/w :	0.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.41
Solubility :	2830.0 mg/ml ; 25.4 mol/l
Class :	Highly soluble
Log S (Ali) :	3.47
Solubility :	325000.0 mg/ml ; 2920.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.98
Solubility :	1.16 mg/ml ; 0.0104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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