1-Methyl-3-propyl-1H-pyrazole-5-carboxylic acid

Introduction

CAS No. :	139755-99-0	MDL No. :	MFCD02169703
Formula :	C8H12N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KOABFSONXOOIIH-UHFFFAOYSA-N
M.W :	168.19	Pubchem ID :	587797
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.03
TPSA :	55.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	1.07
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	0.8
Consensus Log Po/w :	1.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	2.67 mg/ml ; 0.0159 mol/l
Class :	Very soluble
Log S (Ali) :	-2.04
Solubility :	1.54 mg/ml ; 0.00918 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.36
Solubility :	7.33 mg/ml ; 0.0436 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302+H312+H332	Packing Group:	N/A
GHS Pictogram:

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