3,5-Dimethyl-4-iodopyrazole

Introduction

CAS No. :	2033-45-6	MDL No. :	MFCD00040247
Formula :	C5H7IN2	Boiling Point :	-
Linear Structure Formula :	HN2(CCH3)2CI	InChI Key :	MZZXIXHKDJNBJQ-UHFFFAOYSA-N
M.W :	222.03	Pubchem ID :	97115
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.24
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) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	1.67
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	1.34
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	1.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.412 mg/ml ; 0.00186 mol/l
Class :	Soluble
Log S (Ali) :	-1.89
Solubility :	2.88 mg/ml ; 0.013 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.97
Solubility :	0.24 mg/ml ; 0.00108 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

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

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