(6-Fluoropyridin-3-yl)methanamine

Introduction

CAS No. :	205744-17-8	MDL No. :	MFCD11100747
Formula :	C6H7FN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KYRWSLUCAPNJPI-UHFFFAOYSA-N
M.W :	126.13	Pubchem ID :	21714708
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) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	0.14
Log Po/w (WLOGP) :	0.95
Log Po/w (MLOGP) :	0.31
Log Po/w (SILICOS-IT) :	1.39
Consensus Log Po/w :	0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.14
Solubility :	9.19 mg/ml ; 0.0729 mol/l
Class :	Very soluble
Log S (Ali) :	-0.51
Solubility :	38.7 mg/ml ; 0.306 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 :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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