3336-41-2 3,5-Dichloro-4-hydroxybenzoic acid

Introduction

CAS No. :	3336-41-2	MDL No. :	MFCD00002550
Formula :	C7H4Cl2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AULKDLUOQCUNOK-UHFFFAOYSA-N
M.W :	207.01	Pubchem ID :	18749
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.44
TPSA :	57.53 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 :	No
Log Kp (skin permeation) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	2.59
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	2.17
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	2.1

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.06
Solubility :	0.181 mg/ml ; 0.000873 mol/l
Class :	Soluble
Log S (Ali) :	-3.45
Solubility :	0.074 mg/ml ; 0.000357 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.43
Solubility :	0.762 mg/ml ; 0.00368 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.33

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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