762240-09-5|4-(1H-Pyrazol-1-yl)piperidine

Introduction

CAS No. :	762240-09-5	MDL No. :	MFCD09998987
Formula :	C8H13N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WGNPNAOPVBYTKD-UHFFFAOYSA-N
M.W :	151.21	Pubchem ID :	21193045
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 :	1.0
Molar Refractivity :	47.32
TPSA :	29.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	0.26
Log Po/w (WLOGP) :	0.43
Log Po/w (MLOGP) :	0.53
Log Po/w (SILICOS-IT) :	0.8
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.21
Solubility :	9.29 mg/ml ; 0.0614 mol/l
Class :	Very soluble
Log S (Ali) :	-0.45
Solubility :	53.9 mg/ml ; 0.357 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.6
Solubility :	3.79 mg/ml ; 0.0251 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

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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