4-Amino-1H-indazole

Introduction

CAS No. :	41748-71-4	MDL No. :	MFCD03305710
Formula :	C7H7N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MDELYEBAXHZXLZ-UHFFFAOYSA-N
M.W :	133.15	Pubchem ID :	413085
Synonyms :		Chemical Name :	4-Amino-1H-indazole

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.5
TPSA :	54.7 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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.58
Log Po/w (XLOGP3) :	0.87
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	0.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.88
Solubility :	1.76 mg/ml ; 0.0132 mol/l
Class :	Very soluble
Log S (Ali) :	-1.6
Solubility :	3.32 mg/ml ; 0.025 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.52
Solubility :	0.404 mg/ml ; 0.00303 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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