2-Chlorobenzene-1,3,5-triol

Introduction

CAS No. :	84743-76-0	MDL No. :	MFCD20133692
Formula :	C6H5ClO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XHGZCXPDKIEKNY-UHFFFAOYSA-N
M.W :	160.56	Pubchem ID :	14992074
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	37.52
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) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	1.06
Consensus Log Po/w :	1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.56 mg/ml ; 0.00349 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.275 mg/ml ; 0.00171 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.28
Solubility :	8.48 mg/ml ; 0.0528 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.24

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P362-P403+P233-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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