Ethyl 1-methyl-7-oxo-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate

Introduction

CAS No. :	802541-13-5	MDL No. :	MFCD16659087
Formula :	C11H14N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CYKSYDSDCBBLQG-UHFFFAOYSA-N
M.W :	222.24	Pubchem ID :	44236352
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.55
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.43
TPSA :	61.19 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) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	1.22
Log Po/w (WLOGP) :	1.12
Log Po/w (MLOGP) :	0.66
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	1.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.02
Solubility :	2.12 mg/ml ; 0.00956 mol/l
Class :	Soluble
Log S (Ali) :	-2.1
Solubility :	1.76 mg/ml ; 0.0079 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.28
Solubility :	1.16 mg/ml ; 0.0052 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.68

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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