4-(4-Iodo-1H-pyrazol-1-yl)cyclohexanone

Introduction

CAS No. :	1227611-94-0	MDL No. :	MFCD29054490
Formula :	C9H11IN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FJDBEHZCSTWVAR-UHFFFAOYSA-N
M.W :	290.10	Pubchem ID :	59541165
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.56
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.33
TPSA :	34.89 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) :	-7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	1.02
Log Po/w (WLOGP) :	2.17
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.918 mg/ml ; 0.00316 mol/l
Class :	Soluble
Log S (Ali) :	-1.34
Solubility :	13.2 mg/ml ; 0.0455 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.68
Solubility :	0.608 mg/ml ; 0.00209 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.14

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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