4-(1H-Pyrazol-3-yl)benzoic acid

Introduction

CAS No. :	208511-67-5	MDL No. :	MFCD01569442
Formula :	C10H8N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RFJWCCHRWJSWGI-UHFFFAOYSA-N
M.W :	188.18	Pubchem ID :	2735708
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.98
TPSA :	65.98 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) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.87
Log Po/w (XLOGP3) :	1.4
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	1.92
Consensus Log Po/w :	1.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	0.864 mg/ml ; 0.00459 mol/l
Class :	Soluble
Log S (Ali) :	-2.39
Solubility :	0.767 mg/ml ; 0.00408 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.13
Solubility :	0.14 mg/ml ; 0.000745 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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