3-Amino-1H-indazole-6-carbonitrile

Introduction

CAS No. :	267413-32-1	MDL No. :	MFCD18808817
Formula :	C8H6N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZTOXODDIVDMDIE-UHFFFAOYSA-N
M.W :	158.16	Pubchem ID :	22615272
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 :	2.0
Molar Refractivity :	45.21
TPSA :	78.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.54
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	1.02
Log Po/w (MLOGP) :	0.58
Log Po/w (SILICOS-IT) :	1.24
Consensus Log Po/w :	0.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	1.75 mg/ml ; 0.0111 mol/l
Class :	Very soluble
Log S (Ali) :	-2.15
Solubility :	1.11 mg/ml ; 0.00701 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.375 mg/ml ; 0.00237 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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