3,4-Dichloro-1H-isochromen-1-one

Introduction

CAS No. :	51050-59-0	MDL No. :	MFCD00036960
Formula :	C9H4Cl2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SUGXUUGGLDCZKB-UHFFFAOYSA-N
M.W :	215.03	Pubchem ID :	1609
Synonyms :	3,4-DCI	Chemical Name :	3,4-Dichloro-1H-isochromen-1-one

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.5
TPSA :	30.21 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) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	3.1
Log Po/w (MLOGP) :	2.78
Log Po/w (SILICOS-IT) :	3.7
Consensus Log Po/w :	2.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.69
Solubility :	0.044 mg/ml ; 0.000205 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.0872 mg/ml ; 0.000405 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.85
Solubility :	0.00304 mg/ml ; 0.0000141 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.84

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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