4-Iodo-1-isobutyl-1H-pyrazole

Introduction

CAS No. :	918487-09-9	MDL No. :	MFCD11054044
Formula :	C7H11IN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PTARWFPVOYNYPY-UHFFFAOYSA-N
M.W :	250.08	Pubchem ID :	22042626
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.63
TPSA :	17.82 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) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	2.0
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	2.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.98
Solubility :	0.26 mg/ml ; 0.00104 mol/l
Class :	Soluble
Log S (Ali) :	-2.16
Solubility :	1.74 mg/ml ; 0.00697 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.59
Solubility :	0.638 mg/ml ; 0.00255 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.08

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

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