89532-73-0 3-(1-Pyrazolyl)propionic Acid

Introduction

CAS No. :	89532-73-0	MDL No. :	MFCD01822327
Formula :	C6H8N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QSTMEFBMAAWLLV-UHFFFAOYSA-N
M.W :	140.14	Pubchem ID :	1092972
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.87
TPSA :	55.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.85
Log Po/w (XLOGP3) :	-0.34
Log Po/w (WLOGP) :	0.36
Log Po/w (MLOGP) :	-0.29
Log Po/w (SILICOS-IT) :	-0.12
Consensus Log Po/w :	0.09

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.67
Solubility :	30.2 mg/ml ; 0.215 mol/l
Class :	Very soluble
Log S (Ali) :	-0.36
Solubility :	61.8 mg/ml ; 0.441 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.57
Solubility :	38.1 mg/ml ; 0.272 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

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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