4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoic acid

Introduction

CAS No. :	95124-68-8	MDL No. :	MFCD06797475
Formula :	C10H8N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DTKAUYQBZSOHRJ-UHFFFAOYSA-N
M.W :	204.18	Pubchem ID :	7127808
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.66
TPSA :	76.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	1.28
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.395 mg/ml ; 0.00193 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.154 mg/ml ; 0.000753 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.15
Solubility :	0.145 mg/ml ; 0.000708 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

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

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