449758-17-2 1-(2-Tetrahydropyranyl)-1H-pyrazole

Introduction

CAS No. :	449758-17-2	MDL No. :	MFCD11044692
Formula :	C8H12N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IMZWSOSYNFVECD-UHFFFAOYSA-N
M.W :	152.19	Pubchem ID :	21866310
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.62
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.69
TPSA :	27.05 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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	1.26
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	1.11
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	3.15 mg/ml ; 0.0207 mol/l
Class :	Very soluble
Log S (Ali) :	-1.16
Solubility :	10.6 mg/ml ; 0.0697 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.29
Solubility :	7.81 mg/ml ; 0.0513 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.71

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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