5,6-Dichlorobenzo[d][1,3]dioxole

Introduction

CAS No. :	6120-31-6	MDL No. :	MFCD06656540
Formula :	C7H4Cl2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DVMBKYXRFLTGEH-UHFFFAOYSA-N
M.W :	191.01	Pubchem ID :	95061
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.53
TPSA :	18.46 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) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	2.99
Log Po/w (WLOGP) :	2.72
Log Po/w (MLOGP) :	2.35
Log Po/w (SILICOS-IT) :	3.19
Consensus Log Po/w :	2.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.0932 mg/ml ; 0.000488 mol/l
Class :	Soluble
Log S (Ali) :	-3.04
Solubility :	0.174 mg/ml ; 0.000909 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.0787 mg/ml ; 0.000412 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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