2,2-Difluorobenzo[d][1,3]dioxole-4-carbaldehyde

Introduction

CAS No. :	119895-68-0	MDL No. :	MFCD00792419
Formula :	C8H4F2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NIBFJPXGNVPNHK-UHFFFAOYSA-N
M.W :	186.11	Pubchem ID :	2736970
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.03
TPSA :	35.53 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) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	2.66
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.574 mg/ml ; 0.00309 mol/l
Class :	Soluble
Log S (Ali) :	-2.34
Solubility :	0.848 mg/ml ; 0.00455 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.65
Solubility :	0.42 mg/ml ; 0.00225 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

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

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