1,4,6,7-Tetrahydropyrano[4,3-c]pyrazole-3-carboxylic acid

Introduction

CAS No. :	518990-20-0	MDL No. :	MFCD15202266
Formula :	C7H8N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YICMXCDJSOOXSM-UHFFFAOYSA-N
M.W :	168.15	Pubchem ID :	22477670
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.26
TPSA :	75.21 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) :	-7.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.63
Log Po/w (XLOGP3) :	-0.2
Log Po/w (WLOGP) :	0.03
Log Po/w (MLOGP) :	-0.5
Log Po/w (SILICOS-IT) :	1.17
Consensus Log Po/w :	0.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.0
Solubility :	16.9 mg/ml ; 0.1 mol/l
Class :	Very soluble
Log S (Ali) :	-0.92
Solubility :	20.1 mg/ml ; 0.119 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.17
Solubility :	11.3 mg/ml ; 0.0671 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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