4,6-Dichloro-3-iodo-1H-pyrazolo[4,3-c]pyridine

Introduction

CAS No. :	1658467-36-7	MDL No. :	MFCD29921795
Formula :	C6H2Cl2IN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JBQGCWADZPMKTO-UHFFFAOYSA-N
M.W :	313.91	Pubchem ID :	117911615
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.63
TPSA :	41.57 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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	2.87
Log Po/w (MLOGP) :	2.27
Log Po/w (SILICOS-IT) :	3.81
Consensus Log Po/w :	2.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.29
Solubility :	0.0162 mg/ml ; 0.0000515 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.63
Solubility :	0.0735 mg/ml ; 0.000234 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.7
Solubility :	0.00622 mg/ml ; 0.0000198 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.2

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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