6-Methoxy-1H-indazole-3-carbonitrile

Introduction

CAS No. :	691900-59-1	MDL No. :	MFCD06659784
Formula :	C9H7N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QAJXYNLOGLGDCG-UHFFFAOYSA-N
M.W :	173.17	Pubchem ID :	27274666
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.3
TPSA :	61.7 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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.1
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	1.44
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	1.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.36
Solubility :	0.764 mg/ml ; 0.00441 mol/l
Class :	Soluble
Log S (Ali) :	-2.49
Solubility :	0.565 mg/ml ; 0.00326 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.12
Solubility :	0.131 mg/ml ; 0.000759 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

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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