1,6-Dihydropyrazolo[3,4-c]pyrazol-3-amine

Introduction

CAS No. :	128854-05-7	MDL No. :	MFCD11040168
Formula :	C4H5N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ULMQVSLWMOJHHU-UHFFFAOYSA-N
M.W :	123.12	Pubchem ID :	14567898
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	8
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	32.64
TPSA :	83.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.63
Log Po/w (XLOGP3) :	-0.17
Log Po/w (WLOGP) :	-0.12
Log Po/w (MLOGP) :	-0.38
Log Po/w (SILICOS-IT) :	0.67
Consensus Log Po/w :	-0.13

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.15
Solubility :	8.64 mg/ml ; 0.0701 mol/l
Class :	Very soluble
Log S (Ali) :	-1.13
Solubility :	9.22 mg/ml ; 0.0749 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.34
Solubility :	5.56 mg/ml ; 0.0452 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

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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