376592-58-4|5'-Chloro-2'-hydroxy-3'-nitro-[1,1'-biphenyl]-3-carboxylic acid

Introduction

CAS No. :	376592-58-4	MDL No. :	MFCD13184302
Formula :	C13H8ClNO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PGNTVCRTPYDGRN-UHFFFAOYSA-N
M.W :	293.66	Pubchem ID :	21072412
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	74.69
TPSA :	103.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	3.73
Log Po/w (WLOGP) :	3.32
Log Po/w (MLOGP) :	2.05
Log Po/w (SILICOS-IT) :	0.87
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.26
Solubility :	0.0163 mg/ml ; 0.0000554 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.59
Solubility :	0.000751 mg/ml ; 0.00000256 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.7
Solubility :	0.0583 mg/ml ; 0.000199 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

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

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