4-Iodo-3-methyl-1H-pyrazole

Introduction

CAS No. :	15802-75-2	MDL No. :	MFCD15146426
Formula :	C4H5IN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SHDMYGCRVXWTGR-UHFFFAOYSA-N
M.W :	208.00	Pubchem ID :	15501143
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.27
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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	1.27
Log Po/w (WLOGP) :	1.32
Log Po/w (MLOGP) :	0.99
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.724 mg/ml ; 0.00348 mol/l
Class :	Soluble
Log S (Ali) :	-1.47
Solubility :	7.03 mg/ml ; 0.0338 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.548 mg/ml ; 0.00264 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

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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