4-Chlorobenzene-1,2-diol

Introduction

CAS No. :	2138-22-9	MDL No. :	MFCD00059614
Formula :	C6H5ClO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WWOBYPKUYODHDG-UHFFFAOYSA-N
M.W :	144.56	Pubchem ID :	16496
Synonyms :		Chemical Name :	4-Chlorobenzene-1,2-diol

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	35.5
TPSA :	40.46 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) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	1.75
Log Po/w (MLOGP) :	1.41
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.282 mg/ml ; 0.00195 mol/l
Class :	Soluble
Log S (Ali) :	-2.84
Solubility :	0.209 mg/ml ; 0.00145 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.84
Solubility :	2.09 mg/ml ; 0.0145 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.21

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

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