3,5-Difluoro-3'-methoxy-[1,1'-biphenyl]-4-amine

Introduction

CAS No. :	867288-00-4	MDL No. :	MFCD14585527
Formula :	C13H11F2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BFAMMODYWZEGDM-UHFFFAOYSA-N
M.W :	235.23	Pubchem ID :	53375439
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.69
TPSA :	35.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	3.04
Log Po/w (WLOGP) :	4.07
Log Po/w (MLOGP) :	3.48
Log Po/w (SILICOS-IT) :	3.61
Consensus Log Po/w :	3.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.6
Solubility :	0.0585 mg/ml ; 0.000249 mol/l
Class :	Soluble
Log S (Ali) :	-3.45
Solubility :	0.0842 mg/ml ; 0.000358 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.25
Solubility :	0.00133 mg/ml ; 0.00000564 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

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

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