4-(1-Methyl-1H-pyrazol-4-yl)benzoic acid

Introduction

CAS No. :	199678-06-3	MDL No. :	MFCD11932712
Formula :	C11H10N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JNLQMZREPWAVIE-UHFFFAOYSA-N
M.W :	202.21	Pubchem ID :	22605452
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.09
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.88
TPSA :	55.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	1.39
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	1.33
Consensus Log Po/w :	1.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	0.843 mg/ml ; 0.00417 mol/l
Class :	Soluble
Log S (Ali) :	-2.15
Solubility :	1.43 mg/ml ; 0.00706 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.41 mg/ml ; 0.00203 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

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

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