4-Amino-2,3-difluorophenol

Introduction

CAS No. :	163733-99-1	MDL No. :	MFCD03094494
Formula :	C6H5F2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LYFMJLYBTMEYDV-UHFFFAOYSA-N
M.W :	145.11	Pubchem ID :	2778766
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	32.79
TPSA :	46.25 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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	1.09
Log Po/w (WLOGP) :	2.1
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	1.96 mg/ml ; 0.0135 mol/l
Class :	Very soluble
Log S (Ali) :	-1.65
Solubility :	3.22 mg/ml ; 0.0222 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.0
Solubility :	1.45 mg/ml ; 0.01 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

Signal Word:	Danger	Class:	6.1,8
Precautionary Statements:	P261-P280-P301+P310-P305+P351+P338	UN#:	2928
Hazard Statements:	H301-H315-H318-H335	Packing Group:	Ⅱ
GHS Pictogram:

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