4-Cyclopentyl-1H-pyrazole

Introduction

CAS No. :	90253-22-8	MDL No. :	MFCD19105114
Formula :	C8H12N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LZCWESDQKOJPRL-UHFFFAOYSA-N
M.W :	136.19	Pubchem ID :	13163975
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.62
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.67
TPSA :	28.68 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) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	2.07
Log Po/w (MLOGP) :	1.41
Log Po/w (SILICOS-IT) :	2.54
Consensus Log Po/w :	1.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	0.567 mg/ml ; 0.00416 mol/l
Class :	Soluble
Log S (Ali) :	-2.45
Solubility :	0.487 mg/ml ; 0.00357 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.36
Solubility :	0.593 mg/ml ; 0.00436 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

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

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