2,4-Dichlorobenzene-1,3,5-triol

Introduction

CAS No. :	101328-98-7	MDL No. :	MFCD23700877
Formula :	C6H4Cl2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	195.00	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	42.53
TPSA :	60.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	2.24
Log Po/w (WLOGP) :	2.11
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.86
Solubility :	0.267 mg/ml ; 0.00137 mol/l
Class :	Soluble
Log S (Ali) :	-3.15
Solubility :	0.138 mg/ml ; 0.000708 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.91
Solubility :	2.41 mg/ml ; 0.0124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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