3-Chloro-4-((3-fluorobenzyl)oxy)aniline

Introduction

CAS No. :	202197-26-0	MDL No. :	MFCD06809822
Formula :	C13H11ClFNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AYPFEYDGZDPAPE-UHFFFAOYSA-N
M.W :	251.68	Pubchem ID :	7059263
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.79
TPSA :	35.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	3.43
Log Po/w (WLOGP) :	3.92
Log Po/w (MLOGP) :	3.61
Log Po/w (SILICOS-IT) :	3.7
Consensus Log Po/w :	3.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.89
Solubility :	0.0327 mg/ml ; 0.00013 mol/l
Class :	Soluble
Log S (Ali) :	-3.85
Solubility :	0.0355 mg/ml ; 0.000141 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.6
Solubility :	0.000631 mg/ml ; 0.00000251 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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