2-(4-Iodo-1H-pyrazol-1-yl)ethanol

Introduction

CAS No. :	1408334-75-7	MDL No. :	MFCD16619492
Formula :	C5H7IN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BQTYRYUORKTCJO-UHFFFAOYSA-N
M.W :	238.03	Pubchem ID :	57886737
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.17
TPSA :	38.05 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) :	-7.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	0.13
Log Po/w (WLOGP) :	0.48
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	1.03
Consensus Log Po/w :	0.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	5.01 mg/ml ; 0.021 mol/l
Class :	Very soluble
Log S (Ali) :	-0.49
Solubility :	77.9 mg/ml ; 0.327 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.6
Solubility :	5.97 mg/ml ; 0.0251 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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