2,2-Difluorobenzo[d][1,3]dioxol-5-ol

Introduction

CAS No. :	1211539-82-0	MDL No. :	MFCD22414499
Formula :	C7H4F2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GEHVTOIGEVNIEQ-UHFFFAOYSA-N
M.W :	174.10	Pubchem ID :	67356342
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.67
TPSA :	38.69 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) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	2.55
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	1.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.395 mg/ml ; 0.00227 mol/l
Class :	Soluble
Log S (Ali) :	-2.59
Solubility :	0.443 mg/ml ; 0.00254 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	1.32 mg/ml ; 0.0076 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

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

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