4,5-Dichloro-2-methoxybenzoic acid

Introduction

CAS No. :	201150-65-4	MDL No. :	MFCD11045611
Formula :	C8H6Cl2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WBFXTOLYBVHEHR-UHFFFAOYSA-N
M.W :	221.04	Pubchem ID :	21180343
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.91
TPSA :	46.53 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) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	2.7
Log Po/w (MLOGP) :	2.48
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	2.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.15
Solubility :	0.156 mg/ml ; 0.000704 mol/l
Class :	Soluble
Log S (Ali) :	-3.38
Solubility :	0.0917 mg/ml ; 0.000415 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.14
Solubility :	0.161 mg/ml ; 0.000728 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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