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

Introduction

CAS No. :	799835-40-8	MDL No. :	MFCD28142291
Formula :	C5H5IN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HABVPNAKDPNEEK-UHFFFAOYSA-N
M.W :	252.01	Pubchem ID :	11414069
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.17
TPSA :	55.12 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) :	-7.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	0.45
Log Po/w (WLOGP) :	0.72
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	0.73
Consensus Log Po/w :	0.72

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.99
Solubility :	2.58 mg/ml ; 0.0102 mol/l
Class :	Very soluble
Log S (Ali) :	-1.18
Solubility :	16.8 mg/ml ; 0.0667 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.13
Solubility :	18.9 mg/ml ; 0.0748 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.94

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

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