4,5-Difluorobenzene-1,2-diol

Introduction

CAS No. :	147300-08-1	MDL No. :	MFCD08458183
Formula :	C6H4F2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WSCBUHJBHHOPRI-UHFFFAOYSA-N
M.W :	146.09	Pubchem ID :	177847
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	30.4
TPSA :	40.46 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 :	Yes
Log Kp (skin permeation) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.08
Solubility :	1.22 mg/ml ; 0.00835 mol/l
Class :	Soluble
Log S (Ali) :	-1.86
Solubility :	2.0 mg/ml ; 0.0137 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.78
Solubility :	2.4 mg/ml ; 0.0164 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.16

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

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