3-Amino-5-cyclobutyl-1H-pyrazole

Introduction

CAS No. :	326827-21-8	MDL No. :	MFCD08061045
Formula :	C7H11N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DELFRVWPWUEOHU-UHFFFAOYSA-N
M.W :	137.18	Pubchem ID :	22176774
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.27
TPSA :	54.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.99
Log Po/w (XLOGP3) :	0.99
Log Po/w (WLOGP) :	1.27
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	1.53
Consensus Log Po/w :	1.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.62
Solubility :	3.3 mg/ml ; 0.0241 mol/l
Class :	Very soluble
Log S (Ali) :	-1.73
Solubility :	2.57 mg/ml ; 0.0187 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.72
Solubility :	2.59 mg/ml ; 0.0189 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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