2-Chloro-4-hydroxybenzoic acid hydrate

Introduction

CAS No. :	440123-65-9	MDL No. :	MFCD00798116
Formula :	C7H7ClO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LVNLXWMDILTYQC-UHFFFAOYSA-N
M.W :	190.58	Pubchem ID :	53395443
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	43.48
TPSA :	66.76 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) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.88
Log Po/w (XLOGP3) :	1.18
Log Po/w (WLOGP) :	1.68
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	1.17

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.63 mg/ml ; 0.00853 mol/l
Class :	Soluble
Log S (Ali) :	-2.18
Solubility :	1.27 mg/ml ; 0.00664 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.81
Solubility :	2.97 mg/ml ; 0.0156 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:	P301+P312+P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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