3-Chloro-4-isopropoxybenzoic acid

Introduction

CAS No. :	213598-07-3	MDL No. :	MFCD08703674
Formula :	C10H11ClO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QXSPLPLQLJAPSM-UHFFFAOYSA-N
M.W :	214.65	Pubchem ID :	22597728
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.52
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	3.6
Log Po/w (WLOGP) :	2.83
Log Po/w (MLOGP) :	2.5
Log Po/w (SILICOS-IT) :	2.39
Consensus Log Po/w :	2.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.56
Solubility :	0.0594 mg/ml ; 0.000277 mol/l
Class :	Soluble
Log S (Ali) :	-4.26
Solubility :	0.0117 mg/ml ; 0.0000544 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.236 mg/ml ; 0.0011 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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