(5-(Pyridin-3-yl)-1H-pyrazol-3-yl)methanol

Introduction

CAS No. :	287494-03-5	MDL No. :	MFCD20527516
Formula :	C9H9N3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KTDQXYBGZACTFW-UHFFFAOYSA-N
M.W :	175.19	Pubchem ID :	65717003
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.95
TPSA :	61.8 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) :	1.03
Log Po/w (XLOGP3) :	-0.04
Log Po/w (WLOGP) :	0.81
Log Po/w (MLOGP) :	-0.27
Log Po/w (SILICOS-IT) :	1.88
Consensus Log Po/w :	0.68

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.4
Solubility :	7.05 mg/ml ; 0.0403 mol/l
Class :	Very soluble
Log S (Ali) :	-0.81
Solubility :	27.3 mg/ml ; 0.156 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.21
Solubility :	0.109 mg/ml ; 0.000622 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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