3-(3-Iodophenyl)-1H-pyrazol-5-amine

Introduction

CAS No. :	502132-87-8	MDL No. :	MFCD02664270
Formula :	C9H8IN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MDHMKOXGYHBJSY-UHFFFAOYSA-N
M.W :	285.08	Pubchem ID :	4355009
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.15
TPSA :	54.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	2.27
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.54
Solubility :	0.082 mg/ml ; 0.000288 mol/l
Class :	Soluble
Log S (Ali) :	-2.96
Solubility :	0.311 mg/ml ; 0.00109 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.34
Solubility :	0.0131 mg/ml ; 0.0000458 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.17

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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