2'-Fluoro-[1,1'-biphenyl]-2-amine

Introduction

CAS No. :	316-61-0	MDL No. :	MFCD06802527
Formula :	C12H10FN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FMELKKXQAQGQMA-UHFFFAOYSA-N
M.W :	187.21	Pubchem ID :	15500927
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.24
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	2.12
Log Po/w (WLOGP) :	3.5
Log Po/w (MLOGP) :	3.48
Log Po/w (SILICOS-IT) :	3.22
Consensus Log Po/w :	2.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.9
Solubility :	0.233 mg/ml ; 0.00125 mol/l
Class :	Soluble
Log S (Ali) :	-2.3
Solubility :	0.944 mg/ml ; 0.00504 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.84
Solubility :	0.00273 mg/ml ; 0.0000146 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

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

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