27372-38-9 6-Oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

Introduction

CAS No. :	27372-38-9	MDL No. :	MFCD00052030
Formula :	C5H6N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VUADWGRLHPTYPI-UHFFFAOYSA-N
M.W :	142.11	Pubchem ID :	99621
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.73
TPSA :	78.76 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) :	-7.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.26
Log Po/w (XLOGP3) :	-1.1
Log Po/w (WLOGP) :	-1.42
Log Po/w (MLOGP) :	-1.04
Log Po/w (SILICOS-IT) :	0.41
Consensus Log Po/w :	-0.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.04
Solubility :	155.0 mg/ml ; 1.09 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.06
Solubility :	123.0 mg/ml ; 0.864 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.31
Solubility :	69.3 mg/ml ; 0.488 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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