52009-53-7|2-Chloro-3,4-dimethoxybenzoic acid

Introduction

CAS No. :	52009-53-7	MDL No. :	MFCD00084944
Formula :	C9H9ClO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YSEIYOHXERRMNN-UHFFFAOYSA-N
M.W :	216.62	Pubchem ID :	2774976
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.4
TPSA :	55.76 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) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	1.63
Log Po/w (SILICOS-IT) :	1.89
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.577 mg/ml ; 0.00266 mol/l
Class :	Soluble
Log S (Ali) :	-2.82
Solubility :	0.329 mg/ml ; 0.00152 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.65
Solubility :	0.485 mg/ml ; 0.00224 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H319	Packing Group:
GHS Pictogram:

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