3-((2-Chloro-4-nitrophenoxy)methyl)benzoic acid

Introduction

CAS No. :	30880-72-9	MDL No. :	MFCD03421912
Formula :	C14H10ClNO5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VMWNQMAQVXLDIL-UHFFFAOYSA-N
M.W :	307.69	Pubchem ID :	287272
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	78.21
TPSA :	92.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	3.37
Log Po/w (WLOGP) :	3.37
Log Po/w (MLOGP) :	2.31
Log Po/w (SILICOS-IT) :	1.26
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.96
Solubility :	0.0335 mg/ml ; 0.000109 mol/l
Class :	Soluble
Log S (Ali) :	-4.99
Solubility :	0.00317 mg/ml ; 0.0000103 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.42
Solubility :	0.0118 mg/ml ; 0.0000385 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.26

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

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