5,6-Dihydro-4H-pyrrolo[1,2-b]pyrazole-3-carboxylic acid

Introduction

CAS No. :	796729-10-7	MDL No. :	MFCD11846937
Formula :	C7H8N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CCRGDNIETIHGAG-UHFFFAOYSA-N
M.W :	152.15	Pubchem ID :	69319994
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 :	1.0
Molar Refractivity :	38.11
TPSA :	55.12 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) :	-7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.91
Log Po/w (XLOGP3) :	0.12
Log Po/w (WLOGP) :	0.53
Log Po/w (MLOGP) :	0.33
Log Po/w (SILICOS-IT) :	0.45
Consensus Log Po/w :	0.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.13
Solubility :	11.3 mg/ml ; 0.0743 mol/l
Class :	Very soluble
Log S (Ali) :	-0.83
Solubility :	22.3 mg/ml ; 0.147 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.6
Solubility :	38.6 mg/ml ; 0.254 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

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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