(3-Fluoropyridin-4-yl)methanamine

Introduction

CAS No. :	870063-62-0	MDL No. :	MFCD11100727
Formula :	C6H7FN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YPJQSIDUEOBFTE-UHFFFAOYSA-N
M.W :	126.13	Pubchem ID :	45480462
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.87
TPSA :	38.91 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) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.18
Log Po/w (XLOGP3) :	-0.19
Log Po/w (WLOGP) :	0.95
Log Po/w (MLOGP) :	0.31
Log Po/w (SILICOS-IT) :	1.39
Consensus Log Po/w :	0.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.93
Solubility :	14.8 mg/ml ; 0.118 mol/l
Class :	Very soluble
Log S (Ali) :	-0.17
Solubility :	85.1 mg/ml ; 0.674 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.31
Solubility :	0.621 mg/ml ; 0.00492 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.36

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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