Methyl 4-iodo-1-(4-methoxybenzyl)-1H-pyrazole-3-carboxylate

Introduction

CAS No. :	1260656-58-3	MDL No. :	MFCD15071116
Formula :	C13H13IN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MOCHUYKRYHHGSX-UHFFFAOYSA-N
M.W :	372.16	Pubchem ID :	66668662
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.23
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.46
TPSA :	53.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.97
Log Po/w (XLOGP3) :	2.64
Log Po/w (WLOGP) :	2.33
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	2.7
Consensus Log Po/w :	2.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.91
Solubility :	0.0459 mg/ml ; 0.000123 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.144 mg/ml ; 0.000388 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.43
Solubility :	0.0138 mg/ml ; 0.0000372 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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