Methyl 3-methyl-2H-indazole-6-carboxylate

Introduction

CAS No. :	201286-95-5	MDL No. :	MFCD22628066
Formula :	C10H10N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CKPSQUXIPHAGLQ-UHFFFAOYSA-N
M.W :	190.20	Pubchem ID :	22387979
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.34
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) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	1.81
Log Po/w (WLOGP) :	1.66
Log Po/w (MLOGP) :	1.34
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	1.74

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.597 mg/ml ; 0.00314 mol/l
Class :	Soluble
Log S (Ali) :	-2.58
Solubility :	0.496 mg/ml ; 0.00261 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.0798 mg/ml ; 0.00042 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

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

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