(2-Fluoropyridin-4-yl)methanamine hydrochloride

Introduction

CAS No. :	859164-65-1	MDL No. :	MFCD11100725
Formula :	C6H8ClFN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XJHMDYPKWSGBBN-UHFFFAOYSA-N
M.W :	162.59	Pubchem ID :	66524242
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	38.83
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) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.94
Log Po/w (WLOGP) :	1.75
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	1.39
Consensus Log Po/w :	0.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	2.47 mg/ml ; 0.0152 mol/l
Class :	Very soluble
Log S (Ali) :	-1.34
Solubility :	7.37 mg/ml ; 0.0453 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.31
Solubility :	0.8 mg/ml ; 0.00492 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

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

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