(4'-Fluoro-[1,1'-biphenyl]-2-yl)methanamine hydrochloride

Introduction

CAS No. :	1189729-43-8	MDL No. :	MFCD02089421
Formula :	C13H13ClFN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HQPHXUJGWSXSRC-UHFFFAOYSA-N
M.W :	237.70	Pubchem ID :	17998848
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.47
TPSA :	26.02 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) :	-5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.31
Log Po/w (WLOGP) :	4.02
Log Po/w (MLOGP) :	3.74
Log Po/w (SILICOS-IT) :	3.56
Consensus Log Po/w :	2.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.0358 mg/ml ; 0.000151 mol/l
Class :	Soluble
Log S (Ali) :	-3.53
Solubility :	0.0698 mg/ml ; 0.000293 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.24
Solubility :	0.00136 mg/ml ; 0.0000057 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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