405224-27-3 5-Phenyl-1H-pyrazolo[3,4-c]pyridazin-3-amine

Introduction

CAS No. :	405224-27-3	MDL No. :	MFCD23115309
Formula :	C11H9N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	211.22	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.52
TPSA :	80.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
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) :	1.2
Log Po/w (XLOGP3) :	1.12
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	1.76
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.48
Solubility :	0.695 mg/ml ; 0.00329 mol/l
Class :	Soluble
Log S (Ali) :	-2.4
Solubility :	0.834 mg/ml ; 0.00395 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.33
Solubility :	0.00986 mg/ml ; 0.0000467 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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