1,4,5,6-Tetrahydrocyclopenta[c]pyrazole-3-carboxylic acid

Introduction

CAS No. :	5932-32-1	MDL No. :	MFCD01248822
Formula :	C7H8N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FCYBBDFUBSEGMX-UHFFFAOYSA-N
M.W :	152.15	Pubchem ID :	776416
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.17
TPSA :	65.98 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) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.45
Log Po/w (XLOGP3) :	0.76
Log Po/w (WLOGP) :	0.6
Log Po/w (MLOGP) :	0.33
Log Po/w (SILICOS-IT) :	1.49
Consensus Log Po/w :	0.73

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.53
Solubility :	4.46 mg/ml ; 0.0293 mol/l
Class :	Very soluble
Log S (Ali) :	-1.73
Solubility :	2.86 mg/ml ; 0.0188 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.42
Solubility :	5.76 mg/ml ; 0.0378 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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