4-Hexyl-1H-pyrazole

Introduction

CAS No. :	73123-47-4	MDL No. :	MFCD19105123
Formula :	C9H16N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RRESKZSKNBZJEF-UHFFFAOYSA-N
M.W :	152.24	Pubchem ID :	44371494
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.67
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.59
TPSA :	28.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	3.18
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	2.97
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.79
Solubility :	0.245 mg/ml ; 0.00161 mol/l
Class :	Soluble
Log S (Ali) :	-3.45
Solubility :	0.0536 mg/ml ; 0.000352 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.63
Solubility :	0.0358 mg/ml ; 0.000235 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

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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