Benzo[d][1,3]dioxol-5-yl carbonochloridate

Introduction

CAS No. :	117886-89-2	MDL No. :	N/A
Formula :	C8H5ClO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DTGXWXVOKIDGIE-UHFFFAOYSA-N
M.W :	200.58	Pubchem ID :	19800659
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.38
TPSA :	44.76 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) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	1.91
Consensus Log Po/w :	1.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.314 mg/ml ; 0.00157 mol/l
Class :	Soluble
Log S (Ali) :	-2.98
Solubility :	0.209 mg/ml ; 0.00104 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.46
Solubility :	0.695 mg/ml ; 0.00347 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P261-P264-P270-P271-P280-P301+P312-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P312-P321-P322-P330-P363-P405-P501	UN#:	3261
Hazard Statements:	H302-H312-H314-H332	Packing Group:	Ⅱ
GHS Pictogram:

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