1279863-38-5 Ethyl 3-iodo-1H-indazole-5-carboxylate

Introduction

CAS No. :	1279863-38-5	MDL No. :	MFCD23704369
Formula :	C10H9IN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZULBYKANHBUAOW-UHFFFAOYSA-N
M.W :	316.10	Pubchem ID :	71307661
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.9
TPSA :	54.98 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) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	2.46
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	2.45
Log Po/w (SILICOS-IT) :	3.14
Consensus Log Po/w :	2.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.6
Solubility :	0.0802 mg/ml ; 0.000254 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.174 mg/ml ; 0.000551 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.32
Solubility :	0.015 mg/ml ; 0.0000475 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.14

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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